/15H2O/15-agua/water CONF5

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.863758	3.450090	-1.285947
H	-1.186072	2.895744	0.697570
H	0.444857	2.084024	-0.324881
O	3.318284	-0.394075	0.390226
H	4.278921	-0.420015	0.452655
O	2.617173	0.769113	-1.949022
H	2.758435	1.724318	-1.781385
H	3.123870	0.034758	-0.479215
H	1.668083	0.638685	-1.799729
O	-2.158715	2.827690	0.770860
H	-2.469191	3.717218	0.966473
O	0.632500	2.813451	0.289958
H	1.095326	2.354530	1.031806
O	-2.624036	1.181308	-1.538555
H	-2.590154	1.847702	-0.831124
H	-3.055861	0.409535	-1.121565
O	-1.934493	-3.101831	-0.541074
H	-1.295632	-2.856517	-1.231598
H	-1.381874	-3.171621	0.257402
O	-2.855752	0.443054	2.105783
H	-2.697203	1.325897	1.724338
H	-3.218860	-0.079378	1.366955
O	-3.584294	-1.018011	-0.170911
H	-4.477099	-1.345609	-0.317693
H	-2.982956	-1.791075	-0.311657
O	2.148330	-2.924231	-0.076200
H	2.585435	-2.077806	0.137430
H	1.611223	-2.728311	-0.868020
O	-0.107250	0.281621	-1.048443
H	-1.003775	0.604180	-1.308982
H	-0.187876	0.028135	-0.099128
O	-0.008478	-3.052898	1.519226
H	0.137154	-3.607685	2.292206
H	0.834949	-3.069120	0.999945
O	-0.303132	-0.353400	1.623489
H	-0.234154	-1.328440	1.692111
H	-1.221734	-0.109467	1.882587
O	0.309163	-2.213030	-2.064879
H	0.168781	-1.283125	-1.777229
H	0.528752	-2.168462	-3.000544
O	1.848961	1.242789	2.175839
H	2.482150	0.773189	1.603087
H	2.089235	3.371374	-0.695987
H	1.065293	0.656390	2.151986
H	2.545401	3.974215	-2.026592

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	0.961568
O1	H43	0.976798
H2	O10	0.977772
H3	O12	0.972266
O4	H8	0.988748
O4	H5	0.963013
O6	H7	0.980038
O6	H9	0.969573
O10	H11	0.962247
O12	H13	0.987499
O14	H15	0.972465
O14	H16	0.977746
O17	H19	0.973562
O17	H18	0.972186
O20	H21	0.974705
O20	H22	0.975013
O23	H25	0.989467
O23	H24	0.962271
O26	H27	0.976286
O26	H28	0.976651
O29	H31	0.985878
O29	H30	0.987766
O32	H33	0.962546
O32	H34	0.990598
O35	H36	0.979883
O35	H37	0.985122
O38	H40	0.962120
O38	H39	0.983450
O41	H44	0.979065
O41	H42	0.974422

Solvation input


CPCM Dielectric	-0.09556507Eh
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	-1144.34855416	Eh
Nuclear Repulsion	1474.51360112	Eh
Electronic Energy	-2618.86215528	Eh
One Electron Energy	-4518.20554597	Eh
Two Electron Energy	1899.34339069	Eh
Potential Energy	-2281.39024354	Eh
Kinetic Energy	1137.04168938	Eh
Virial Ratio	2.00642621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75629	-0.14882	-0.90512
y	0.41617	-0.09469	0.32148
z	-0.93181	-0.09424	-1.02605
μ [Debye]			3.57244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34855416	Eh
Dispersion correction	-0.02145577	Eh
Final Single Point Energy	-1144.2194585	Eh
CPCM Dielectric	-0.09556507	Eh
Nuclear Repulsion	1474.51360112	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.866778	3.454474	-1.282220
H	-1.184736	2.897502	0.701378
H	0.445329	2.088662	-0.325823
O	3.318447	-0.395335	0.390607
H	4.278589	-0.422176	0.452405
O	2.616699	0.769527	-1.943991
H	2.760113	1.723504	-1.772342
H	3.124716	0.032654	-0.478977
H	1.666661	0.642295	-1.795764
O	-2.156632	2.825619	0.771224
H	-2.471321	3.715114	0.959387
O	0.632667	2.817069	0.289776
H	1.097901	2.357093	1.028622
O	-2.621548	1.180405	-1.535633
H	-2.588153	1.845544	-0.827258
H	-3.056165	0.408993	-1.119554
O	-1.934403	-3.102446	-0.542031
H	-1.295939	-2.852971	-1.231196
H	-1.381001	-3.172779	0.256509
O	-2.854362	0.441077	2.104259
H	-2.700353	1.324500	1.722559
H	-3.220638	-0.080703	1.365701
O	-3.586236	-1.020377	-0.170140
H	-4.478267	-1.348791	-0.318063
H	-2.983364	-1.792818	-0.310434
O	2.145297	-2.923365	-0.076781
H	2.584804	-2.076925	0.132605
H	1.610108	-2.727410	-0.869522
O	-0.106557	0.281185	-1.049987
H	-1.004060	0.601822	-1.308486
H	-0.185502	0.027130	-0.100548
O	-0.007925	-3.051929	1.520180
H	0.139418	-3.603317	2.294812
H	0.834035	-3.068778	0.999142
O	-0.302414	-0.352276	1.620789
H	-0.232454	-1.327606	1.691031
H	-1.220778	-0.109753	1.880334
O	0.307679	-2.211713	-2.063392
H	0.172205	-1.280679	-1.777442
H	0.518740	-2.169490	-3.001227
O	1.846834	1.244646	2.171411
H	2.481741	0.771407	1.602822
H	2.092467	3.376826	-0.691780
H	1.064883	0.656083	2.151023
H	2.544110	3.963430	-2.032393

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	0.962242
O1	H43	0.976835
H2	O10	0.977050
H3	O12	0.971923
O4	H8	0.988374
O4	H5	0.962503
O6	H7	0.979848
O6	H9	0.969913
O10	H11	0.962100
O12	H13	0.986871
O14	H15	0.972276
O14	H16	0.978310
O17	H19	0.974098
O17	H18	0.972020
O20	H21	0.974602
O20	H22	0.975644
O23	H25	0.989850
O23	H24	0.962006
O26	H27	0.976458
O26	H28	0.976352
O29	H31	0.986007
O29	H30	0.987493
O32	H33	0.962182
O32	H34	0.990283
O35	H36	0.980356
O35	H37	0.984669
O38	H40	0.962218
O38	H39	0.983334
O41	H44	0.978912
O41	H42	0.974862

Solvation input


CPCM Dielectric	-0.09546779Eh
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	-1144.34867651	Eh
Nuclear Repulsion	1474.88054020	Eh
Electronic Energy	-2619.22921671	Eh
One Electron Energy	-4518.94716396	Eh
Two Electron Energy	1899.71794725	Eh
Potential Energy	-2281.39731799	Eh
Kinetic Energy	1137.04864149	Eh
Virial Ratio	2.00642016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76208	-0.14958	-0.91166
y	0.40390	-0.09417	0.30973
z	-0.94109	-0.09329	-1.03437
μ [Debye]			3.59193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34867651	Eh
Dispersion correction	-0.02146692	Eh
Final Single Point Energy	-1144.21949221	Eh
CPCM Dielectric	-0.09546779	Eh
Nuclear Repulsion	1474.8805402	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.873572	3.459445	-1.276225
H	-1.183553	2.898950	0.700689
H	0.446770	2.100027	-0.326661
O	3.319551	-0.401371	0.391603
H	4.279340	-0.427886	0.452341
O	2.616152	0.769342	-1.932984
H	2.759036	1.722993	-1.761853
H	3.125580	0.032228	-0.475055
H	1.665330	0.644159	-1.784377
O	-2.154560	2.822207	0.769569
H	-2.473926	3.711520	0.949777
O	0.636053	2.825148	0.291467
H	1.095438	2.359042	1.029800
O	-2.617605	1.176420	-1.530217
H	-2.582461	1.839916	-0.820223
H	-3.053997	0.405475	-1.114065
O	-1.934044	-3.102821	-0.542262
H	-1.294475	-2.850557	-1.229555
H	-1.380650	-3.173290	0.256806
O	-2.855085	0.436356	2.102302
H	-2.700020	1.319103	1.719754
H	-3.220825	-0.084780	1.362102
O	-3.589879	-1.025916	-0.168247
H	-4.481117	-1.355477	-0.317038
H	-2.984916	-1.797084	-0.309579
O	2.141382	-2.923125	-0.080109
H	2.579437	-2.075511	0.128962
H	1.605760	-2.724210	-0.871638
O	-0.103560	0.279493	-1.053086
H	-1.000254	0.604661	-1.309095
H	-0.182098	0.028024	-0.102635
O	-0.005895	-3.049660	1.521033
H	0.143768	-3.595509	2.298769
H	0.835351	-3.064669	0.999072
O	-0.301486	-0.350840	1.615875
H	-0.231115	-1.326624	1.687185
H	-1.220237	-0.109897	1.874759
O	0.303201	-2.210186	-2.062185
H	0.163656	-1.278806	-1.778622
H	0.503234	-2.168754	-3.002600
O	1.848003	1.245984	2.165504
H	2.479127	0.771712	1.592896
H	2.098777	3.384364	-0.686207
H	1.062444	0.662356	2.142105
H	2.548165	3.953022	-2.036222

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	0.962862
O1	H43	0.976763
H2	O10	0.976467
H3	O12	0.971448
O4	H8	0.988296
O4	H5	0.962074
O6	H7	0.979363
O6	H9	0.970473
O10	H11	0.961950
O12	H13	0.986623
O14	H15	0.972396
O14	H16	0.978763
O17	H19	0.974536
O17	H18	0.972141
O20	H21	0.974490
O20	H22	0.976342
O23	H25	0.990280
O23	H24	0.961797
O26	H27	0.976756
O26	H28	0.976205
O29	H31	0.986287
O29	H30	0.987590
O32	H33	0.961885
O32	H34	0.990133
O35	H36	0.980914
O35	H37	0.984468
O38	H40	0.962346
O38	H39	0.983539
O41	H44	0.978914
O41	H42	0.975260

Solvation input


CPCM Dielectric	-0.09590082Eh
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	-1144.34889668	Eh
Nuclear Repulsion	1475.40563431	Eh
Electronic Energy	-2619.75453099	Eh
One Electron Energy	-4519.95008920	Eh
Two Electron Energy	1900.19555821	Eh
Potential Energy	-2281.40289648	Eh
Kinetic Energy	1137.05399980	Eh
Virial Ratio	2.00641561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79077	-0.15131	-0.94208
y	0.41913	-0.08977	0.32936
z	-0.96095	-0.09148	-1.05243
μ [Debye]			3.68657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34889668	Eh
Dispersion correction	-0.02149262	Eh
Final Single Point Energy	-1144.21953363	Eh
CPCM Dielectric	-0.09590082	Eh
Nuclear Repulsion	1475.40563431	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.885204	3.470266	-1.266007
H	-1.182681	2.901339	0.701838
H	0.451321	2.123043	-0.330880
O	3.319697	-0.410882	0.394737
H	4.279484	-0.439073	0.453293
O	2.614492	0.770724	-1.913885
H	2.762457	1.722348	-1.738857
H	3.124917	0.026193	-0.470619
H	1.662377	0.651526	-1.762851
O	-2.152853	2.815727	0.767706
H	-2.482050	3.705451	0.928822
O	0.639248	2.841791	0.294056
H	1.100704	2.367743	1.026350
O	-2.611320	1.170515	-1.520536
H	-2.572967	1.830057	-0.806229
H	-3.048990	0.398850	-1.106556
O	-1.933593	-3.103520	-0.541431
H	-1.291694	-2.845985	-1.225394
H	-1.381583	-3.174234	0.258740
O	-2.856625	0.426590	2.098655
H	-2.702528	1.309168	1.715673
H	-3.221734	-0.094065	1.356922
O	-3.595039	-1.035148	-0.165570
H	-4.485543	-1.366190	-0.315172
H	-2.987734	-1.805019	-0.307084
O	2.134367	-2.922518	-0.086201
H	2.572715	-2.074340	0.122476
H	1.597735	-2.719585	-0.876341
O	-0.098099	0.278741	-1.059432
H	-0.996521	0.603788	-1.311506
H	-0.173494	0.031669	-0.107039
O	-0.002817	-3.044555	1.522830
H	0.152365	-3.579578	2.306980
H	0.835560	-3.061033	0.995933
O	-0.299780	-0.348339	1.605970
H	-0.227911	-1.324469	1.679045
H	-1.219196	-0.110216	1.864997
O	0.291898	-2.207107	-2.060719
H	0.156808	-1.273799	-1.778430
H	0.470804	-2.168519	-3.005986
O	1.846877	1.248924	2.152680
H	2.478588	0.771312	1.582802
H	2.108832	3.398876	-0.677830
H	1.061374	0.664999	2.129657
H	2.554193	3.933598	-2.043901

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	0.964035
O1	H43	0.976628
H2	O10	0.976167
H3	O12	0.970804
O4	H8	0.988845
O4	H5	0.961985
O6	H7	0.978834
O6	H9	0.971361
O10	H11	0.962257
O12	H13	0.986873
O14	H15	0.972986
O14	H16	0.978980
O17	H19	0.974674
O17	H18	0.972710
O20	H21	0.974354
O20	H22	0.977013
O23	H25	0.990731
O23	H24	0.961752
O26	H27	0.977293
O26	H28	0.976461
O29	H31	0.986804
O29	H30	0.988109
O32	H33	0.961885
O32	H34	0.990337
O35	H36	0.981496
O35	H37	0.984441
O38	H40	0.962822
O38	H39	0.984378
O41	H44	0.979037
O41	H42	0.975671

Solvation input


CPCM Dielectric	-0.09634294Eh
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	-1144.34925744	Eh
Nuclear Repulsion	1476.30574862	Eh
Electronic Energy	-2620.65500606	Eh
One Electron Energy	-4521.70847598	Eh
Two Electron Energy	1901.05346992	Eh
Potential Energy	-2281.40304516	Eh
Kinetic Energy	1137.05378772	Eh
Virial Ratio	2.00641612

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80548	-0.15327	-0.95875
y	0.41738	-0.08204	0.33533
z	-0.98789	-0.08800	-1.07590
μ [Debye]			3.76083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34925744	Eh
Dispersion correction	-0.02153297	Eh
Final Single Point Energy	-1144.21957346	Eh
CPCM Dielectric	-0.09634294	Eh
Nuclear Repulsion	1476.30574862	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.885386	3.468951	-1.268679
H	-1.183259	2.901046	0.701946
H	0.451199	2.126051	-0.331679
O	3.318990	-0.412020	0.395687
H	4.279014	-0.441059	0.454650
O	2.613865	0.770452	-1.912960
H	2.763731	1.722128	-1.739328
H	3.124287	0.025587	-0.469855
H	1.661714	0.651767	-1.762215
O	-2.153861	2.815398	0.766643
H	-2.483602	3.704775	0.927461
O	0.639312	2.843993	0.294139
H	1.101106	2.369397	1.026407
O	-2.611222	1.170106	-1.520448
H	-2.573474	1.830385	-0.806541
H	-3.048738	0.398463	-1.107120
O	-1.933673	-3.104161	-0.540395
H	-1.291612	-2.846903	-1.224570
H	-1.382635	-3.174278	0.260041
O	-2.856417	0.425514	2.098303
H	-2.704972	1.308778	1.715875
H	-3.222239	-0.095982	1.357920
O	-3.593962	-1.035393	-0.165729
H	-4.484944	-1.365885	-0.314616
H	-2.987592	-1.805846	-0.306971
O	2.133637	-2.922986	-0.087224
H	2.574455	-2.076218	0.121854
H	1.597060	-2.720713	-0.877737
O	-0.097225	0.279531	-1.060069
H	-0.995953	0.603989	-1.312543
H	-0.172482	0.032849	-0.107617
O	-0.002870	-3.043819	1.523138
H	0.153078	-3.578450	2.307498
H	0.835443	-3.061326	0.995731
O	-0.299256	-0.348208	1.605176
H	-0.226378	-1.324094	1.677974
H	-1.218707	-0.110645	1.865097
O	0.288445	-2.207257	-2.061336
H	0.156974	-1.273610	-1.777588
H	0.468830	-2.169009	-3.005866
O	1.846826	1.249511	2.151669
H	2.480494	0.771074	1.585047
H	2.110284	3.399126	-0.678669
H	1.062215	0.664170	2.129431
H	2.555986	3.939900	-2.040224

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	0.962070
O1	H43	0.976612
H2	O10	0.976519
H3	O12	0.970812
O4	H8	0.989228
O4	H5	0.962271
O6	H7	0.978925
O6	H9	0.971289
O10	H11	0.962072
O12	H13	0.987275
O14	H15	0.973168
O14	H16	0.978618
O17	H19	0.974298
O17	H18	0.972892
O20	H21	0.974342
O20	H22	0.976704
O23	H25	0.990571
O23	H24	0.961895
O26	H27	0.977267
O26	H28	0.976596
O29	H31	0.986752
O29	H30	0.988296
O32	H33	0.961962
O32	H34	0.990572
O35	H36	0.981307
O35	H37	0.984574
O38	H40	0.962361
O38	H39	0.984629
O41	H44	0.979149
O41	H42	0.975447

Solvation input


CPCM Dielectric	-0.09601662Eh
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	-1144.34928376	Eh
Nuclear Repulsion	1476.31142399	Eh
Electronic Energy	-2620.66070775	Eh
One Electron Energy	-4521.74253562	Eh
Two Electron Energy	1901.08182786	Eh
Potential Energy	-2281.40379080	Eh
Kinetic Energy	1137.05450704	Eh
Virial Ratio	2.00641550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79630	-0.15256	-0.94885
y	0.42138	-0.08001	0.34137
z	-0.97555	-0.08675	-1.06231
μ [Debye]			3.72298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34928376	Eh
Dispersion correction	-0.0215291	Eh
Final Single Point Energy	-1144.21960685	Eh
CPCM Dielectric	-0.09601662	Eh
Nuclear Repulsion	1476.31142399	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.892461	3.476631	-1.265642
H	-1.184241	2.903011	0.701987
H	0.453103	2.142863	-0.334465
O	3.317796	-0.419539	0.399089
H	4.278246	-0.450879	0.458289
O	2.612729	0.773359	-1.901442
H	2.768031	1.724033	-1.726286
H	3.122867	0.020503	-0.466354
H	1.660025	0.656203	-1.751597
O	-2.155078	2.811491	0.764711
H	-2.492104	3.700310	0.913445
O	0.641086	2.855591	0.296987
H	1.104235	2.375805	1.026372
O	-2.608481	1.167395	-1.516289
H	-2.569799	1.827015	-0.800981
H	-3.046200	0.395145	-1.105919
O	-1.933357	-3.106225	-0.538145
H	-1.289835	-2.846158	-1.220827
H	-1.385558	-3.176245	0.263609
O	-2.857324	0.418272	2.096724
H	-2.709539	1.303009	1.716708
H	-3.223909	-0.103721	1.357626
O	-3.593380	-1.039815	-0.165134
H	-4.484801	-1.370110	-0.313470
H	-2.987621	-1.810685	-0.305930
O	2.130130	-2.924455	-0.092408
H	2.574148	-2.079765	0.118726
H	1.592886	-2.723223	-0.883027
O	-0.092660	0.281162	-1.064679
H	-0.992397	0.605837	-1.315631
H	-0.165831	0.037178	-0.111282
O	-0.001418	-3.040281	1.524126
H	0.159153	-3.568808	2.311969
H	0.835662	-3.060585	0.993726
O	-0.297367	-0.346824	1.599322
H	-0.221427	-1.322354	1.672073
H	-1.217381	-0.111814	1.860628
O	0.277550	-2.206079	-2.061385
H	0.149694	-1.271291	-1.776958
H	0.446610	-2.171086	-3.007788
O	1.847647	1.251094	2.145778
H	2.483005	0.770818	1.583251
H	2.115532	3.408926	-0.678071
H	1.062713	0.665644	2.123588
H	2.561574	3.933794	-2.043257

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	0.960817
O1	H43	0.976444
H2	O10	0.977156
H3	O12	0.970593
O4	H5	0.962783
O4	H8	0.990266
O6	H7	0.979071
O6	H9	0.971506
O10	H11	0.962137
O12	H13	0.988283
O14	H15	0.973787
O14	H16	0.977942
O17	H19	0.973548
O17	H18	0.973555
O20	H21	0.974173
O20	H22	0.976282
O23	H25	0.990458
O23	H24	0.962149
O26	H27	0.977359
O26	H28	0.976834
O29	H31	0.986837
O29	H30	0.988897
O32	H34	0.991181
O32	H33	0.962196
O35	H36	0.981182
O35	H37	0.984853
O38	H39	0.985431
O38	H40	0.962021
O41	H44	0.979472
O41	H42	0.975080

Solvation input


CPCM Dielectric	-0.09605143Eh
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	-1144.34938134	Eh
Nuclear Repulsion	1476.50483715	Eh
Electronic Energy	-2620.85421849	Eh
One Electron Energy	-4522.14333401	Eh
Two Electron Energy	1901.28911552	Eh
Potential Energy	-2281.39963965	Eh
Kinetic Energy	1137.05025831	Eh
Virial Ratio	2.00641935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80225	-0.15285	-0.95510
y	0.41603	-0.07244	0.34359
z	-0.98474	-0.08631	-1.07105
μ [Debye]			3.75070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34938134	Eh
Dispersion correction	-0.0215347	Eh
Final Single Point Energy	-1144.21962537	Eh
CPCM Dielectric	-0.09605143	Eh
Nuclear Repulsion	1476.50483715	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.897570	3.480716	-1.264519
H	-1.185631	2.904808	0.704207
H	0.454412	2.155626	-0.336825
O	3.317613	-0.425989	0.401618
H	4.277975	-0.458953	0.460608
O	2.612317	0.774972	-1.892085
H	2.770729	1.725424	-1.719428
H	3.122639	0.019301	-0.461528
H	1.658972	0.660038	-1.743141
O	-2.156238	2.808982	0.763833
H	-2.498990	3.697791	0.900876
O	0.641672	2.863761	0.299622
H	1.106778	2.379524	1.025090
O	-2.606375	1.166767	-1.514401
H	-2.566474	1.824765	-0.797375
H	-3.043199	0.393137	-1.105946
O	-1.933425	-3.108963	-0.536878
H	-1.289041	-2.846635	-1.218310
H	-1.387590	-3.177781	0.266151
O	-2.857658	0.412929	2.096677
H	-2.713076	1.298386	1.717801
H	-3.223112	-0.110191	1.357786
O	-3.592882	-1.042948	-0.165577
H	-4.484590	-1.372900	-0.312806
H	-2.987624	-1.814553	-0.305566
O	2.127516	-2.926564	-0.097039
H	2.573272	-2.083235	0.115893
H	1.589152	-2.724320	-0.886322
O	-0.090413	0.282075	-1.068349
H	-0.990859	0.606223	-1.318036
H	-0.161688	0.041000	-0.114008
O	0.000581	-3.038094	1.525133
H	0.166046	-3.560854	2.315987
H	0.835471	-3.061075	0.991055
O	-0.296086	-0.345297	1.595401
H	-0.218489	-1.320867	1.667950
H	-1.216418	-0.111918	1.857061
O	0.267999	-2.205658	-2.061209
H	0.147961	-1.269499	-1.776701
H	0.426774	-2.174206	-3.009780
O	1.847367	1.253301	2.141759
H	2.485008	0.770737	1.583754
H	2.122341	3.417449	-0.674397
H	1.062763	0.667370	2.119531
H	2.564045	3.930618	-2.045757

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	0.961241
O1	H43	0.976333
H2	O10	0.977147
H3	O12	0.970354
O4	H5	0.962737
O4	H8	0.990615
O6	H7	0.978909
O6	H9	0.971731
O10	H11	0.962414
O12	H13	0.988490
O14	H15	0.974002
O14	H16	0.977831
O17	H19	0.973410
O17	H18	0.973856
O20	H21	0.973902
O20	H22	0.976305
O23	H25	0.990610
O23	H24	0.962127
O26	H27	0.977365
O26	H28	0.976579
O29	H31	0.986896
O29	H30	0.989049
O32	H34	0.991367
O32	H33	0.962344
O35	H36	0.981337
O35	H37	0.984857
O38	H39	0.985773
O38	H40	0.962281
O41	H44	0.979496
O41	H42	0.975102

Solvation input


CPCM Dielectric	-0.09604783Eh
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	-1144.34939934	Eh
Nuclear Repulsion	1476.51641497	Eh
Electronic Energy	-2620.86581431	Eh
One Electron Energy	-4522.17528567	Eh
Two Electron Energy	1901.30947136	Eh
Potential Energy	-2281.39700401	Eh
Kinetic Energy	1137.04760467	Eh
Virial Ratio	2.00642171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80036	-0.15184	-0.95220
y	0.42053	-0.06634	0.35420
z	-0.99064	-0.08536	-1.07600
μ [Debye]			3.76145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34939934	Eh
Dispersion correction	-0.02153461	Eh
Final Single Point Energy	-1144.21964246	Eh
CPCM Dielectric	-0.09604783	Eh
Nuclear Repulsion	1476.51641497	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF5_orca
O	2.897570	3.480716	-1.264519
H	-1.185631	2.904808	0.704207
H	0.454412	2.155626	-0.336825
O	3.317613	-0.425989	0.401618
H	4.277975	-0.458953	0.460608
O	2.612317	0.774972	-1.892085
H	2.770729	1.725424	-1.719428
H	3.122639	0.019301	-0.461528
H	1.658972	0.660038	-1.743141
O	-2.156238	2.808982	0.763833
H	-2.498990	3.697791	0.900876
O	0.641672	2.863761	0.299622
H	1.106778	2.379524	1.025090
O	-2.606375	1.166767	-1.514401
H	-2.566474	1.824765	-0.797375
H	-3.043199	0.393137	-1.105946
O	-1.933425	-3.108963	-0.536878
H	-1.289041	-2.846635	-1.218310
H	-1.387590	-3.177781	0.266151
O	-2.857658	0.412929	2.096677
H	-2.713076	1.298386	1.717801
H	-3.223112	-0.110191	1.357786
O	-3.592882	-1.042948	-0.165577
H	-4.484590	-1.372900	-0.312806
H	-2.987624	-1.814553	-0.305566
O	2.127516	-2.926564	-0.097039
H	2.573272	-2.083235	0.115893
H	1.589152	-2.724320	-0.886322
O	-0.090413	0.282075	-1.068349
H	-0.990859	0.606223	-1.318036
H	-0.161688	0.041000	-0.114008
O	0.000581	-3.038094	1.525133
H	0.166046	-3.560854	2.315987
H	0.835471	-3.061075	0.991055
O	-0.296086	-0.345297	1.595401
H	-0.218489	-1.320867	1.667950
H	-1.216418	-0.111918	1.857061
O	0.267999	-2.205658	-2.061209
H	0.147961	-1.269499	-1.776701
H	0.426774	-2.174206	-3.009780
O	1.847367	1.253301	2.141759
H	2.485008	0.770737	1.583754
H	2.122341	3.417449	-0.674397
H	1.062763	0.667370	2.119531
H	2.564045	3.930618	-2.045757

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	0.961241
O1	H43	0.976333
H2	O10	0.977147
H3	O12	0.970354
O4	H5	0.962737
O4	H8	0.990615
O6	H7	0.978909
O6	H9	0.971731
O10	H11	0.962414
O12	H13	0.988490
O14	H15	0.974002
O14	H16	0.977831
O17	H19	0.973410
O17	H18	0.973856
O20	H21	0.973902
O20	H22	0.976305
O23	H25	0.990610
O23	H24	0.962127
O26	H27	0.977365
O26	H28	0.976579
O29	H31	0.986896
O29	H30	0.989049
O32	H34	0.991367
O32	H33	0.962344
O35	H36	0.981337
O35	H37	0.984857
O38	H39	0.985773
O38	H40	0.962281
O41	H44	0.979496
O41	H42	0.975102

Solvation input


CPCM Dielectric	-0.09604839Eh
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	-1144.34937616	Eh
Nuclear Repulsion	1476.51641497	Eh
Electronic Energy	-2620.86579114	Eh
One Electron Energy	-4522.17379263	Eh
Two Electron Energy	1901.30800149	Eh
Potential Energy	-2281.39556070	Eh
Kinetic Energy	1137.04618454	Eh
Virial Ratio	2.00642295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80036	-0.15188	-0.95224
y	0.42053	-0.06624	0.35430
z	-0.99064	-0.08532	-1.07595
μ [Debye]			3.76149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34937616	Eh
Dispersion correction	-0.02153461	Eh
Final Single Point Energy	-1144.21961929	Eh
CPCM Dielectric	-0.09604839	Eh
Nuclear Repulsion	1476.51641497	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496807
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 )

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