/15H2O/15-agua/water CONF38

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.099501	-2.231288	1.580116
H	-0.150142	3.483679	-0.321090
H	1.785982	2.824681	0.799136
O	3.547743	0.154229	-0.177376
H	4.486135	0.331206	-0.301925
O	2.129466	1.649429	-1.940906
H	1.987706	2.394283	-1.325338
H	3.078747	0.663686	-0.881863
H	1.268426	1.206444	-1.973855
O	-1.075521	3.332650	-0.604776
H	-1.023108	2.525738	-1.132040
O	1.568098	3.482809	0.090372
H	2.100616	4.264709	0.265827
O	-3.078972	-0.456355	-1.482021
H	-3.757823	-0.208201	-2.118821
H	-3.435620	-0.218713	-0.592060
O	-1.960014	-3.008141	-0.963022
H	-2.465358	-2.208056	-1.190489
H	-1.100111	-2.874307	-1.401933
O	-2.193814	2.191400	1.546331
H	-1.832926	2.704586	0.779645
H	-2.074255	2.743364	2.322197
O	-3.903874	0.092511	1.034197
H	-3.368290	0.877783	1.267188
H	-3.461730	-0.642706	1.478633
O	2.697087	-2.488147	-0.385360
H	3.042534	-1.577355	-0.306521
H	1.946074	-2.414878	-1.007349
O	-0.422199	0.299486	-1.498045
H	-1.380236	0.136307	-1.625232
H	-0.314552	0.304219	-0.514830
O	1.484042	-3.077003	1.936344
H	1.764259	-2.384577	2.544170
H	1.939863	-2.856763	1.085442
O	-0.255135	0.261242	1.201047
H	-0.605094	-0.652820	1.380476
H	-0.965756	0.892598	1.434429
O	0.502031	-2.185131	-2.036030
H	0.678176	-2.258159	-2.980350
H	0.217070	-1.249719	-1.889266
O	2.108142	1.507966	1.816099
H	2.730434	1.035258	1.234239
H	-1.399309	-2.536242	0.697348
H	1.269306	1.014145	1.706279
H	-0.204339	-2.625235	1.700846

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.985436
O1	H43	0.980898
H2	O10	0.979599
H3	O12	0.991440
O4	H8	0.987829
O4	H5	0.963023
O6	H7	0.976641
O6	H9	0.968871
O10	H11	0.965330
O12	H13	0.962147
O14	H16	0.987776
O14	H15	0.963293
O17	H18	0.973268
O17	H19	0.974673
O20	H22	0.959649
O20	H21	0.990660
O23	H25	0.966208
O23	H24	0.978666
O26	H27	0.977288
O26	H28	0.977885
O29	H30	0.980122
O29	H31	0.989102
O32	H34	0.990107
O32	H33	0.963031
O35	H37	0.978805
O35	H36	0.995076
O38	H39	0.963380
O38	H40	0.988806
O41	H42	0.974300
O41	H44	0.979574

Solvation input


CPCM Dielectric	-0.10548840Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34274595	Eh
Nuclear Repulsion	1466.98299414	Eh
Electronic Energy	-2611.32574008	Eh
One Electron Energy	-4502.72627519	Eh
Two Electron Energy	1891.40053510	Eh
Potential Energy	-2281.39008909	Eh
Kinetic Energy	1137.04734314	Eh
Virial Ratio	2.00641609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55062	-0.20007	0.35055
y	3.03283	0.69789	3.73072
z	-0.91647	-0.21285	-1.12933
μ [Debye]			9.94766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34274595	Eh
Dispersion correction	-0.02105924	Eh
Final Single Point Energy	-1144.2176244	Eh
CPCM Dielectric	-0.1054884	Eh
Nuclear Repulsion	1466.98299414	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.097832	-2.233371	1.581719
H	-0.153582	3.486330	-0.319024
H	1.780430	2.823579	0.802457
O	3.544730	0.150485	-0.181842
H	4.481799	0.330471	-0.307806
O	2.128922	1.651946	-1.943241
H	1.989406	2.396121	-1.326333
H	3.075659	0.660365	-0.885724
H	1.266995	1.210080	-1.970945
O	-1.078088	3.334791	-0.605914
H	-1.020766	2.528975	-1.134192
O	1.566473	3.481975	0.093049
H	2.098806	4.263128	0.272006
O	-3.077974	-0.457443	-1.484357
H	-3.759315	-0.213408	-2.118344
H	-3.429674	-0.213757	-0.595103
O	-1.959466	-3.009653	-0.959999
H	-2.462677	-2.209147	-1.191229
H	-1.100387	-2.873401	-1.399064
O	-2.195405	2.191237	1.544638
H	-1.831447	2.701531	0.778495
H	-2.080242	2.745780	2.322147
O	-3.903490	0.094245	1.026679
H	-3.368391	0.877751	1.261300
H	-3.470248	-0.634833	1.483764
O	2.697823	-2.490103	-0.386855
H	3.042026	-1.579709	-0.305086
H	1.949599	-2.413131	-1.011436
O	-0.421410	0.296828	-1.495695
H	-1.379298	0.134750	-1.625203
H	-0.316227	0.306888	-0.512792
O	1.482804	-3.076271	1.937624
H	1.767453	-2.384883	2.543269
H	1.938787	-2.859967	1.086712
O	-0.251817	0.261155	1.203019
H	-0.600241	-0.651401	1.385840
H	-0.963428	0.890835	1.437597
O	0.505228	-2.186707	-2.036052
H	0.673581	-2.259423	-2.981074
H	0.222812	-1.251949	-1.887899
O	2.112628	1.507204	1.818624
H	2.731792	1.034863	1.231533
H	-1.403874	-2.534045	0.700513
H	1.273175	1.013923	1.709950
H	-0.201567	-2.622099	1.693878

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983351
O1	H43	0.980097
H2	O10	0.979786
H3	O12	0.991223
O4	H8	0.987651
O4	H5	0.962476
O6	H7	0.976646
O6	H9	0.968985
O10	H11	0.965248
O12	H13	0.962083
O14	H16	0.986838
O14	H15	0.962142
O17	H18	0.973395
O17	H19	0.974351
O20	H22	0.961926
O20	H21	0.989869
O23	H25	0.963421
O23	H24	0.977374
O26	H28	0.977684
O26	H27	0.976719
O29	H30	0.980097
O29	H31	0.988566
O32	H34	0.989323
O32	H33	0.962210
O35	H37	0.978731
O35	H36	0.993771
O38	H39	0.962651
O38	H40	0.987664
O41	H42	0.975267
O41	H44	0.979703

Solvation input


CPCM Dielectric	-0.10576267Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34280770	Eh
Nuclear Repulsion	1466.85044502	Eh
Electronic Energy	-2611.19325272	Eh
One Electron Energy	-4502.43423858	Eh
Two Electron Energy	1891.24098585	Eh
Potential Energy	-2281.41117119	Eh
Kinetic Energy	1137.06836349	Eh
Virial Ratio	2.00639754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53663	-0.20200	0.33463
y	3.05608	0.69751	3.75359
z	-0.90277	-0.21170	-1.11446
μ [Debye]			9.98879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3428077	Eh
Dispersion correction	-0.02105373	Eh
Final Single Point Energy	-1144.217818	Eh
CPCM Dielectric	-0.10576267	Eh
Nuclear Repulsion	1466.85044502	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.097295	-2.235627	1.583540
H	-0.157234	3.489538	-0.317221
H	1.782393	2.821364	0.804906
O	3.539329	0.146711	-0.187604
H	4.475507	0.328903	-0.315496
O	2.126974	1.656896	-1.946169
H	1.989492	2.399329	-1.326745
H	3.070691	0.658050	-0.890487
H	1.264185	1.216127	-1.969265
O	-1.080889	3.337601	-0.606703
H	-1.018773	2.533246	-1.136692
O	1.563461	3.481593	0.099236
H	2.094483	4.263075	0.280407
O	-3.074222	-0.456466	-1.487706
H	-3.758878	-0.220022	-2.120206
H	-3.428881	-0.220322	-0.598117
O	-1.960127	-3.011436	-0.957084
H	-2.459084	-2.208785	-1.191023
H	-1.100360	-2.873635	-1.394029
O	-2.196834	2.192217	1.543709
H	-1.834222	2.700466	0.776368
H	-2.088549	2.750895	2.320598
O	-3.905477	0.099889	1.017390
H	-3.369402	0.881706	1.252308
H	-3.480745	-0.624746	1.486792
O	2.700698	-2.494300	-0.390485
H	3.041940	-1.582981	-0.309522
H	1.952682	-2.417175	-1.015315
O	-0.418688	0.297256	-1.491723
H	-1.376076	0.134582	-1.623675
H	-0.313681	0.302796	-0.509295
O	1.483137	-3.076275	1.937513
H	1.771187	-2.386209	2.542464
H	1.937140	-2.860322	1.086581
O	-0.247507	0.263010	1.207744
H	-0.597337	-0.647700	1.389630
H	-0.959727	0.891393	1.442684
O	0.509337	-2.187805	-2.036638
H	0.668168	-2.261366	-2.982945
H	0.226933	-1.254063	-1.888056
O	2.118976	1.504991	1.822433
H	2.734461	1.033055	1.230114
H	-1.400935	-2.534823	0.701803
H	1.279408	1.011457	1.715957
H	-0.201717	-2.621594	1.699396

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982066
O1	H43	0.979375
H2	O10	0.979808
H3	O12	0.990860
O4	H8	0.987489
O4	H5	0.962278
O6	H7	0.976624
O6	H9	0.969131
O10	H11	0.965264
O12	H13	0.962040
O14	H16	0.986365
O14	H15	0.961621
O17	H18	0.973619
O17	H19	0.974222
O20	H22	0.963018
O20	H21	0.989251
O23	H25	0.962201
O23	H24	0.976627
O26	H28	0.977696
O26	H27	0.976475
O29	H30	0.980034
O29	H31	0.988039
O32	H34	0.988352
O32	H33	0.961837
O35	H37	0.978427
O35	H36	0.992399
O38	H39	0.962359
O38	H40	0.986764
O41	H42	0.975903
O41	H44	0.979687

Solvation input


CPCM Dielectric	-0.10586396Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34269984	Eh
Nuclear Repulsion	1466.44718606	Eh
Electronic Energy	-2610.78988590	Eh
One Electron Energy	-4501.62237674	Eh
Two Electron Energy	1890.83249084	Eh
Potential Energy	-2281.42674216	Eh
Kinetic Energy	1137.08404232	Eh
Virial Ratio	2.00638357

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51716	-0.20534	0.31183
y	3.05121	0.69814	3.74935
z	-0.89311	-0.21090	-1.10401
μ [Debye]			9.96622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34269984	Eh
Dispersion correction	-0.02103695	Eh
Final Single Point Energy	-1144.21787147	Eh
CPCM Dielectric	-0.10586396	Eh
Nuclear Repulsion	1466.44718606	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.097296	-2.237927	1.588331
H	-0.160313	3.492176	-0.315260
H	1.780926	2.820023	0.810448
O	3.533363	0.143678	-0.194695
H	4.469187	0.326968	-0.324477
O	2.122881	1.662566	-1.949325
H	1.988064	2.403364	-1.327558
H	3.064795	0.657569	-0.895644
H	1.259251	1.222876	-1.968447
O	-1.083050	3.340994	-0.607801
H	-1.018053	2.537212	-1.138385
O	1.561215	3.481114	0.106182
H	2.090452	4.263006	0.290867
O	-3.070096	-0.459391	-1.491571
H	-3.757192	-0.229545	-2.124001
H	-3.423250	-0.217793	-0.602558
O	-1.959704	-3.013342	-0.953160
H	-2.456320	-2.209793	-1.189752
H	-1.099915	-2.875938	-1.389985
O	-2.198602	2.193449	1.542707
H	-1.836479	2.701329	0.775164
H	-2.099022	2.755518	2.318166
O	-3.909427	0.106404	1.006899
H	-3.372468	0.887693	1.242378
H	-3.492695	-0.615861	1.487632
O	2.704236	-2.499686	-0.394758
H	3.042370	-1.586938	-0.315123
H	1.956057	-2.424066	-1.019765
O	-0.415257	0.296592	-1.488126
H	-1.372439	0.134716	-1.622082
H	-0.311521	0.305279	-0.505843
O	1.485206	-3.076567	1.938450
H	1.777012	-2.386158	2.541301
H	1.938545	-2.864498	1.086810
O	-0.242942	0.265055	1.213492
H	-0.594044	-0.644258	1.394968
H	-0.955645	0.892829	1.447747
O	0.512676	-2.190659	-2.037768
H	0.662647	-2.263508	-2.985682
H	0.231942	-1.257335	-1.886462
O	2.127674	1.501803	1.825714
H	2.738422	1.029149	1.228947
H	-1.403829	-2.535401	0.707250
H	1.286979	1.009519	1.722580
H	-0.200706	-2.621847	1.701094

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.981827
O1	H43	0.979161
H2	O10	0.979735
H3	O12	0.990608
O4	H8	0.987405
O4	H5	0.962396
O6	H7	0.976500
O6	H9	0.969304
O10	H11	0.965303
O12	H13	0.962058
O14	H16	0.986626
O14	H15	0.961716
O17	H18	0.973804
O17	H19	0.974132
O20	H22	0.962899
O20	H21	0.989039
O23	H25	0.962516
O23	H24	0.976825
O26	H28	0.977816
O26	H27	0.976619
O29	H30	0.979972
O29	H31	0.987784
O32	H34	0.987816
O32	H33	0.961896
O35	H37	0.978223
O35	H36	0.991492
O38	H39	0.962465
O38	H40	0.986306
O41	H42	0.975985
O41	H44	0.979667

Solvation input


CPCM Dielectric	-0.10602238Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34255930	Eh
Nuclear Repulsion	1465.78238600	Eh
Electronic Energy	-2610.12494529	Eh
One Electron Energy	-4500.30032159	Eh
Two Electron Energy	1890.17537629	Eh
Potential Energy	-2281.42875875	Eh
Kinetic Energy	1137.08619945	Eh
Virial Ratio	2.00638154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49193	-0.20919	0.28273
y	3.06152	0.70124	3.76276
z	-0.88630	-0.21073	-1.09703
μ [Debye]			9.98826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3425593	Eh
Dispersion correction	-0.02101273	Eh
Final Single Point Energy	-1144.21790468	Eh
CPCM Dielectric	-0.10602238	Eh
Nuclear Repulsion	1465.782386	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.097817	-2.238563	1.592102
H	-0.161208	3.493018	-0.314718
H	1.782374	2.819364	0.814750
O	3.529545	0.142690	-0.199469
H	4.465424	0.325507	-0.330644
O	2.118808	1.666751	-1.950127
H	1.984068	2.406789	-1.327728
H	3.060272	0.657643	-0.899182
H	1.255158	1.226983	-1.969733
O	-1.083685	3.343147	-0.608352
H	-1.019464	2.538998	-1.138406
O	1.559895	3.481133	0.112097
H	2.088615	4.263336	0.296967
O	-3.066889	-0.461459	-1.492729
H	-3.752408	-0.233663	-2.127903
H	-3.423772	-0.219086	-0.604927
O	-1.959545	-3.014205	-0.950516
H	-2.455791	-2.210396	-1.187242
H	-1.099858	-2.878520	-1.387937
O	-2.200969	2.195008	1.541532
H	-1.838040	2.703716	0.774802
H	-2.103862	2.756935	2.316558
O	-3.913726	0.111988	1.001710
H	-3.375964	0.893425	1.237098
H	-3.496893	-0.611234	1.481145
O	2.706543	-2.503778	-0.398035
H	3.043956	-1.590514	-0.318734
H	1.957989	-2.428702	-1.022740
O	-0.412218	0.296861	-1.486084
H	-1.369310	0.135017	-1.620293
H	-0.308208	0.305477	-0.503924
O	1.487843	-3.077429	1.938365
H	1.780115	-2.386863	2.541081
H	1.940428	-2.865503	1.086369
O	-0.241684	0.266885	1.217546
H	-0.592413	-0.642231	1.399931
H	-0.954924	0.894592	1.450137
O	0.512594	-2.193044	-2.038568
H	0.662421	-2.265580	-2.986521
H	0.232778	-1.259482	-1.886752
O	2.133122	1.498989	1.827792
H	2.742448	1.027198	1.229304
H	-1.403728	-2.536153	0.710715
H	1.292066	1.007523	1.725098
H	-0.200692	-2.622307	1.704687

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982226
O1	H43	0.979277
H2	O10	0.979615
H3	O12	0.990533
O4	H8	0.987417
O4	H5	0.962548
O6	H7	0.976315
O6	H9	0.969367
O10	H11	0.965265
O12	H13	0.962062
O14	H16	0.987068
O14	H15	0.961911
O17	H18	0.973863
O17	H19	0.974068
O20	H22	0.962215
O20	H21	0.989129
O23	H25	0.962631
O23	H24	0.977363
O26	H28	0.977868
O26	H27	0.976825
O29	H30	0.979914
O29	H31	0.987690
O32	H34	0.987746
O32	H33	0.962066
O35	H37	0.978175
O35	H36	0.991346
O38	H39	0.962458
O38	H40	0.986348
O41	H42	0.975732
O41	H44	0.979520

Solvation input


CPCM Dielectric	-0.10605778Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34248990	Eh
Nuclear Repulsion	1465.30765137	Eh
Electronic Energy	-2609.65014127	Eh
One Electron Energy	-4499.35311498	Eh
Two Electron Energy	1889.70297371	Eh
Potential Energy	-2281.42283442	Eh
Kinetic Energy	1137.08034452	Eh
Virial Ratio	2.00638666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48938	-0.21119	0.27819
y	3.05921	0.70343	3.76264
z	-0.89335	-0.21193	-1.10528
μ [Debye]			9.99300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3424899	Eh
Dispersion correction	-0.02099536	Eh
Final Single Point Energy	-1144.21792823	Eh
CPCM Dielectric	-0.10605778	Eh
Nuclear Repulsion	1465.30765137	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.099590	-2.244354	1.626700
H	-0.170182	3.501200	-0.302911
H	1.796363	2.810825	0.851127
O	3.496086	0.132885	-0.247726
H	4.431796	0.313558	-0.388847
O	2.079593	1.705467	-1.960760
H	1.957793	2.434418	-1.324282
H	3.021002	0.662073	-0.933148
H	1.214561	1.266272	-1.971704
O	-1.088696	3.361730	-0.611579
H	-1.025851	2.557976	-1.141990
O	1.548947	3.481247	0.165622
H	2.069774	4.267221	0.357383
O	-3.036482	-0.480232	-1.507254
H	-3.714140	-0.278699	-2.162229
H	-3.417559	-0.221477	-0.630635
O	-1.957673	-3.021371	-0.924715
H	-2.448220	-2.215136	-1.167514
H	-1.096331	-2.900195	-1.362118
O	-2.217871	2.205313	1.531137
H	-1.855716	2.719847	0.767573
H	-2.159974	2.778781	2.298789
O	-3.945713	0.163173	0.945657
H	-3.402022	0.942039	1.189582
H	-3.550975	-0.565627	1.439703
O	2.728500	-2.539526	-0.426748
H	3.053028	-1.619966	-0.352559
H	1.975996	-2.474724	-1.048188
O	-0.384268	0.295480	-1.466646
H	-1.340067	0.134674	-1.607991
H	-0.283299	0.306586	-0.485342
O	1.509868	-3.082535	1.936901
H	1.813322	-2.390139	2.533628
H	1.958670	-2.882593	1.081008
O	-0.229201	0.281684	1.255162
H	-0.583071	-0.624086	1.437168
H	-0.944526	0.910575	1.475238
O	0.515250	-2.215208	-2.045007
H	0.648138	-2.283769	-2.996241
H	0.246370	-1.280313	-1.883049
O	2.183098	1.472311	1.846666
H	2.771551	1.006360	1.224183
H	-1.404635	-2.540613	0.743960
H	1.335196	0.992165	1.756034
H	-0.197814	-2.624079	1.730876

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.983994
O1	H43	0.979822
H2	O10	0.978977
H3	O12	0.990251
O4	H8	0.987698
O4	H5	0.963385
O6	H7	0.975351
O6	H9	0.970202
O10	H11	0.965042
O12	H13	0.962179
O14	H15	0.963757
O14	H16	0.990270
O17	H18	0.974476
O17	H19	0.973609
O20	H22	0.959952
O20	H21	0.989410
O23	H24	0.980679
O23	H25	0.964909
O26	H28	0.978084
O26	H27	0.977964
O29	H31	0.986547
O29	H30	0.979484
O32	H34	0.986891
O32	H33	0.963109
O35	H37	0.977562
O35	H36	0.989328
O38	H39	0.962915
O38	H40	0.986182
O41	H42	0.975127
O41	H44	0.978617

Solvation input


CPCM Dielectric	-0.10647198Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34161325	Eh
Nuclear Repulsion	1461.32797579	Eh
Electronic Energy	-2605.66958904	Eh
One Electron Energy	-4491.44654966	Eh
Two Electron Energy	1885.77696063	Eh
Potential Energy	-2281.37103757	Eh
Kinetic Energy	1137.02942432	Eh
Virial Ratio	2.00643096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41242	-0.23505	0.17737
y	3.05562	0.72492	3.78053
z	-0.92169	-0.21910	-1.14078
μ [Debye]			10.04742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34161325	Eh
Dispersion correction	-0.02084808	Eh
Final Single Point Energy	-1144.21788111	Eh
CPCM Dielectric	-0.10647198	Eh
Nuclear Repulsion	1461.32797579	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.097359	-2.241259	1.616047
H	-0.165934	3.497424	-0.305190
H	1.792598	2.813302	0.839911
O	3.508092	0.136992	-0.233937
H	4.443673	0.317900	-0.372089
O	2.090431	1.693347	-1.956534
H	1.965802	2.424982	-1.323340
H	3.034027	0.662207	-0.922734
H	1.226343	1.252809	-1.968714
O	-1.085752	3.355801	-0.609417
H	-1.023825	2.552545	-1.140771
O	1.553387	3.481124	0.149337
H	2.076594	4.265979	0.338740
O	-3.046270	-0.474514	-1.501655
H	-3.723660	-0.263388	-2.152167
H	-3.419694	-0.215936	-0.623446
O	-1.957943	-3.018173	-0.931420
H	-2.450617	-2.213068	-1.172552
H	-1.097629	-2.893397	-1.369984
O	-2.212084	2.201099	1.533834
H	-1.849535	2.714069	0.769568
H	-2.146090	2.772759	2.303589
O	-3.935345	0.146974	0.963507
H	-3.393581	0.926041	1.205246
H	-3.532375	-0.580687	1.450014
O	2.721519	-2.527277	-0.417209
H	3.049386	-1.609755	-0.342556
H	1.969456	-2.460612	-1.038558
O	-0.393089	0.293622	-1.472950
H	-1.349483	0.133369	-1.611991
H	-0.291950	0.305156	-0.491332
O	1.503731	-3.080842	1.936213
H	1.803404	-2.389113	2.534678
H	1.953576	-2.876920	1.081509
O	-0.234598	0.276625	1.243031
H	-0.588149	-0.630258	1.424272
H	-0.948800	0.905854	1.466435
O	0.513128	-2.209554	-2.042097
H	0.653160	-2.278773	-2.991959
H	0.241632	-1.274994	-1.883085
O	2.166540	1.479707	1.839614
H	2.759878	1.011586	1.223246
H	-1.402819	-2.538217	0.733954
H	1.319643	0.997783	1.746597
H	-0.197760	-2.622843	1.722225

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982934
O1	H43	0.979580
H2	O10	0.979120
H3	O12	0.990000
O4	H8	0.987436
O4	H5	0.962874
O6	H7	0.975580
O6	H9	0.969985
O10	H11	0.965087
O12	H13	0.962090
O14	H15	0.962599
O14	H16	0.988716
O17	H18	0.974200
O17	H19	0.973677
O20	H22	0.961079
O20	H21	0.989284
O23	H24	0.979230
O23	H25	0.963620
O26	H28	0.977813
O26	H27	0.977198
O29	H31	0.986882
O29	H30	0.979644
O32	H34	0.987149
O32	H33	0.962524
O35	H37	0.977713
O35	H36	0.990093
O38	H39	0.962620
O38	H40	0.986102
O41	H42	0.975242
O41	H44	0.978845

Solvation input


CPCM Dielectric	-0.10634353Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34203215	Eh
Nuclear Repulsion	1462.87061767	Eh
Electronic Energy	-2607.21264983	Eh
One Electron Energy	-4494.50698956	Eh
Two Electron Energy	1887.29433973	Eh
Potential Energy	-2281.39850643	Eh
Kinetic Energy	1137.05647428	Eh
Virial Ratio	2.00640738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43157	-0.22792	0.20366
y	3.06180	0.71900	3.78080
z	-0.91827	-0.21757	-1.13585
μ [Debye]			10.04769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34203215	Eh
Dispersion correction	-0.02090387	Eh
Final Single Point Energy	-1144.21796883	Eh
CPCM Dielectric	-0.10634353	Eh
Nuclear Repulsion	1462.87061767	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.094815	-2.238920	1.614024
H	-0.163379	3.495035	-0.303060
H	1.792884	2.812941	0.837952
O	3.512480	0.138820	-0.233390
H	4.447619	0.319705	-0.372403
O	2.090571	1.691323	-1.954112
H	1.966493	2.422794	-1.320492
H	3.037119	0.663105	-0.921736
H	1.227023	1.249680	-1.964779
O	-1.083454	3.354939	-0.607687
H	-1.022677	2.552809	-1.140787
O	1.555262	3.481133	0.147358
H	2.078425	4.265966	0.336794
O	-3.046956	-0.470898	-1.500090
H	-3.722072	-0.261557	-2.153068
H	-3.423172	-0.212659	-0.623932
O	-1.957991	-3.015854	-0.930509
H	-2.449746	-2.210307	-1.171808
H	-1.098266	-2.891709	-1.370450
O	-2.209998	2.199261	1.533554
H	-1.846210	2.712085	0.769932
H	-2.150577	2.773322	2.303543
O	-3.932762	0.144409	0.966202
H	-3.390149	0.921928	1.207672
H	-3.529847	-0.583315	1.451742
O	2.720034	-2.523384	-0.414688
H	3.047294	-1.606116	-0.340971
H	1.967698	-2.457717	-1.035463
O	-0.393941	0.289430	-1.473632
H	-1.350853	0.131717	-1.612946
H	-0.294538	0.302722	-0.491855
O	1.503377	-3.080013	1.934813
H	1.803602	-2.388891	2.533130
H	1.953040	-2.875714	1.080043
O	-0.237610	0.275014	1.240455
H	-0.590365	-0.632257	1.422699
H	-0.951836	0.904395	1.463619
O	0.511729	-2.210868	-2.040079
H	0.652796	-2.279537	-2.989761
H	0.241091	-1.276263	-1.880873
O	2.162257	1.479071	1.836786
H	2.754956	1.011117	1.219192
H	-1.402035	-2.535376	0.732583
H	1.314744	0.998080	1.744233
H	-0.195661	-2.620020	1.718021

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.982105
O1	H43	0.979392
H2	O10	0.979266
H3	O12	0.989881
O4	H8	0.987250
O4	H5	0.962564
O6	H7	0.975664
O6	H9	0.969988
O10	H11	0.965040
O12	H13	0.962054
O14	H15	0.962281
O14	H16	0.987866
O17	H18	0.974143
O17	H19	0.973698
O20	H22	0.962268
O20	H21	0.989166
O23	H24	0.978403
O23	H25	0.963157
O26	H28	0.977591
O26	H27	0.976685
O29	H31	0.986886
O29	H30	0.979777
O32	H34	0.987201
O32	H33	0.962168
O35	H37	0.977774
O35	H36	0.990348
O38	H39	0.962555
O38	H40	0.985940
O41	H42	0.975549
O41	H44	0.978875

Solvation input


CPCM Dielectric	-0.10633869Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34221073	Eh
Nuclear Repulsion	1463.55332604	Eh
Electronic Energy	-2607.89553677	Eh
One Electron Energy	-4495.87755698	Eh
Two Electron Energy	1887.98202022	Eh
Potential Energy	-2281.42013475	Eh
Kinetic Energy	1137.07792402	Eh
Virial Ratio	2.00638856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42204	-0.22783	0.19421
y	3.06228	0.71827	3.78056
z	-0.92495	-0.21804	-1.14299
μ [Debye]			10.05111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34221073	Eh
Dispersion correction	-0.02092697	Eh
Final Single Point Energy	-1144.21799513	Eh
CPCM Dielectric	-0.10633869	Eh
Nuclear Repulsion	1463.55332604	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.091063	-2.235784	1.614275
H	-0.159875	3.495154	-0.300245
H	1.791295	2.811500	0.840006
O	3.515251	0.140685	-0.238253
H	4.449975	0.322159	-0.377542
O	2.085828	1.692008	-1.951186
H	1.964460	2.423070	-1.316445
H	3.038640	0.665705	-0.924990
H	1.222431	1.249681	-1.958207
O	-1.080145	3.354758	-0.604418
H	-1.019248	2.554526	-1.140204
O	1.557079	3.481109	0.149882
H	2.080058	4.265501	0.341432
O	-3.045546	-0.469316	-1.502733
H	-3.719267	-0.261661	-2.156705
H	-3.418877	-0.203920	-0.628154
O	-1.957979	-3.013441	-0.925851
H	-2.448438	-2.207474	-1.168339
H	-1.098030	-2.889549	-1.365587
O	-2.211568	2.198306	1.532041
H	-1.847733	2.710955	0.768358
H	-2.156463	2.773287	2.301601
O	-3.932839	0.145116	0.962492
H	-3.390313	0.921760	1.205230
H	-3.533342	-0.581582	1.451956
O	2.720343	-2.521012	-0.414453
H	3.046643	-1.603751	-0.341868
H	1.967869	-2.456611	-1.034897
O	-0.392028	0.283113	-1.472261
H	-1.349247	0.127280	-1.612995
H	-0.295131	0.297082	-0.490205
O	1.505287	-3.078904	1.931946
H	1.808275	-2.389135	2.530051
H	1.954847	-2.875157	1.076928
O	-0.241995	0.274911	1.240591
H	-0.595624	-0.632602	1.421632
H	-0.955339	0.905332	1.464115
O	0.510692	-2.215124	-2.036803
H	0.648636	-2.284666	-2.986909
H	0.239803	-1.280581	-1.878006
O	2.160070	1.474511	1.832790
H	2.752449	1.006688	1.214660
H	-1.398643	-2.532247	0.733088
H	1.312330	0.993797	1.741268
H	-0.192409	-2.616303	1.717996

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.981393
O1	H43	0.979278
H2	O10	0.979351
H3	O12	0.989699
O4	H8	0.987123
O4	H5	0.962311
O6	H7	0.975745
O6	H9	0.970132
O10	H11	0.964959
O12	H13	0.962013
O14	H15	0.961613
O14	H16	0.987269
O17	H18	0.974132
O17	H19	0.973771
O20	H22	0.962217
O20	H21	0.989139
O23	H24	0.977973
O23	H25	0.962945
O26	H28	0.977402
O26	H27	0.976273
O29	H31	0.986924
O29	H30	0.979979
O32	H34	0.987255
O32	H33	0.961932
O35	H37	0.977882
O35	H36	0.990661
O38	H39	0.962583
O38	H40	0.985884
O41	H42	0.975631
O41	H44	0.978839

Solvation input


CPCM Dielectric	-0.10629901Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34237922	Eh
Nuclear Repulsion	1464.19303655	Eh
Electronic Energy	-2608.53541577	Eh
One Electron Energy	-4497.15640528	Eh
Two Electron Energy	1888.62098951	Eh
Potential Energy	-2281.43146887	Eh
Kinetic Energy	1137.08908965	Eh
Virial Ratio	2.00637882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41365	-0.23116	0.18249
y	3.06838	0.71843	3.78682
z	-0.92317	-0.21943	-1.14260
μ [Debye]			10.06463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34237922	Eh
Dispersion correction	-0.02094789	Eh
Final Single Point Energy	-1144.2180064	Eh
CPCM Dielectric	-0.10629901	Eh
Nuclear Repulsion	1464.19303655	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF38_orca
O	-1.091063	-2.235784	1.614275
H	-0.159875	3.495154	-0.300245
H	1.791295	2.811500	0.840006
O	3.515251	0.140685	-0.238253
H	4.449975	0.322159	-0.377542
O	2.085828	1.692008	-1.951186
H	1.964460	2.423070	-1.316445
H	3.038640	0.665705	-0.924990
H	1.222431	1.249681	-1.958207
O	-1.080145	3.354758	-0.604418
H	-1.019248	2.554526	-1.140204
O	1.557079	3.481109	0.149882
H	2.080058	4.265501	0.341432
O	-3.045546	-0.469316	-1.502733
H	-3.719267	-0.261661	-2.156705
H	-3.418877	-0.203920	-0.628154
O	-1.957979	-3.013441	-0.925851
H	-2.448438	-2.207474	-1.168339
H	-1.098030	-2.889549	-1.365587
O	-2.211568	2.198306	1.532041
H	-1.847733	2.710955	0.768358
H	-2.156463	2.773287	2.301601
O	-3.932839	0.145116	0.962492
H	-3.390313	0.921760	1.205230
H	-3.533342	-0.581582	1.451956
O	2.720343	-2.521012	-0.414453
H	3.046643	-1.603751	-0.341868
H	1.967869	-2.456611	-1.034897
O	-0.392028	0.283113	-1.472261
H	-1.349247	0.127280	-1.612995
H	-0.295131	0.297082	-0.490205
O	1.505287	-3.078904	1.931946
H	1.808275	-2.389135	2.530051
H	1.954847	-2.875157	1.076928
O	-0.241995	0.274911	1.240591
H	-0.595624	-0.632602	1.421632
H	-0.955339	0.905332	1.464115
O	0.510692	-2.215124	-2.036803
H	0.648636	-2.284666	-2.986909
H	0.239803	-1.280581	-1.878006
O	2.160070	1.474511	1.832790
H	2.752449	1.006688	1.214660
H	-1.398643	-2.532247	0.733088
H	1.312330	0.993797	1.741268
H	-0.192409	-2.616303	1.717996

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.981393
O1	H43	0.979278
H2	O10	0.979351
H3	O12	0.989699
O4	H8	0.987123
O4	H5	0.962311
O6	H7	0.975745
O6	H9	0.970132
O10	H11	0.964959
O12	H13	0.962013
O14	H15	0.961613
O14	H16	0.987269
O17	H18	0.974132
O17	H19	0.973771
O20	H22	0.962217
O20	H21	0.989139
O23	H24	0.977973
O23	H25	0.962945
O26	H28	0.977402
O26	H27	0.976273
O29	H31	0.986924
O29	H30	0.979979
O32	H34	0.987255
O32	H33	0.961932
O35	H37	0.977882
O35	H36	0.990661
O38	H39	0.962583
O38	H40	0.985884
O41	H42	0.975631
O41	H44	0.978839

Solvation input


CPCM Dielectric	-0.10630060Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34235120	Eh
Nuclear Repulsion	1464.19303655	Eh
Electronic Energy	-2608.53538774	Eh
One Electron Energy	-4497.15487950	Eh
Two Electron Energy	1888.61949176	Eh
Potential Energy	-2281.42971466	Eh
Kinetic Energy	1137.08736347	Eh
Virial Ratio	2.00638033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41365	-0.23124	0.18241
y	3.06838	0.71844	3.78683
z	-0.92317	-0.21946	-1.14262
μ [Debye]			10.06466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3423512	Eh
Dispersion correction	-0.02094789	Eh
Final Single Point Energy	-1144.21797837	Eh
CPCM Dielectric	-0.1063006	Eh
Nuclear Repulsion	1464.19303655	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496795
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances