/15H2O/15-agua/water CONF129

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.058516	0.725555	-1.500889
H	0.957741	2.340208	2.490581
H	-4.729332	0.538404	0.454694
O	3.338264	1.358015	0.860364
H	3.203379	1.166704	-0.089635
O	2.567678	-2.097175	-2.232670
H	2.755551	-1.150868	-2.097634
H	2.599328	1.952718	1.103075
H	2.483435	-2.465999	-1.327107
O	1.256681	2.926197	1.784961
H	0.434967	3.129130	1.291976
O	-3.788478	0.358950	0.374907
H	-3.710908	-0.619611	0.251593
O	-2.348093	2.099627	-1.324494
H	-2.893097	1.477188	-0.807982
H	-1.529223	1.601709	-1.516898
O	-3.556800	-2.300470	0.081001
H	-3.788946	-2.648308	0.947119
H	-2.592360	-2.471846	-0.001398
O	2.108533	-3.098304	0.301111
H	2.270310	-2.333394	0.887583
H	1.143552	-3.121269	0.217868
O	-0.197435	-0.213151	1.038900
H	0.646497	-0.352938	1.513463
H	-0.805925	0.298277	1.618802
O	-0.840558	-2.624907	-0.091880
H	-0.646556	-2.427940	-1.029798
H	-0.645457	-1.780486	0.369411
O	2.769091	0.675857	-1.744119
H	3.063089	1.261720	-2.449415
H	1.790971	0.783920	-1.700420
O	-0.072949	-1.806993	-2.636380
H	0.901564	-1.971504	-2.585708
H	-0.360405	-2.119108	-3.500017
O	-1.234362	3.467638	0.721497
H	-1.565878	4.369577	0.736927
H	-1.649752	3.035522	-0.062977
O	2.316876	-0.850730	1.922731
H	2.568804	-0.920841	2.849039
H	2.782858	-0.048149	1.567543
O	-2.083351	1.259140	2.351832
H	-1.837743	2.116349	1.965736
H	-0.006751	0.452204	-0.556267
H	-2.778007	0.928162	1.747928
H	-0.098661	-0.101972	-1.997822

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	H43	0.985541
O1	H45	0.977982
H2	O10	0.964701
H3	O12	0.961133
O4	H8	0.979085
O4	H5	0.978413
O6	H9	0.981413
O6	H7	0.974181
O10	H11	0.979505
O12	H13	0.989346
O14	H16	0.977492
O14	H15	0.975318
O17	H18	0.961792
O17	H19	0.983008
O20	H21	0.977348
O20	H22	0.968837
O23	H25	0.983923
O23	H24	0.978249
O26	H27	0.977815
O26	H28	0.981784
O29	H30	0.962867
O29	H31	0.985041
O32	H33	0.989599
O32	H34	0.962245
O35	H36	0.961059
O35	H37	0.987255
O38	H40	0.993697
O38	H39	0.962512
O41	H42	0.971700
O41	H44	0.978158

Solvation input


CPCM Dielectric	-0.10074077Eh
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	-1144.34584839	Eh
Nuclear Repulsion	1458.36899487	Eh
Electronic Energy	-2602.71484326	Eh
One Electron Energy	-4486.09125087	Eh
Two Electron Energy	1883.37640761	Eh
Potential Energy	-2281.41854222	Eh
Kinetic Energy	1137.07269383	Eh
Virial Ratio	2.00639638

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18427	-0.22280	-2.40706
y	0.96476	0.14150	1.10626
z	0.39663	-0.08894	0.30769
μ [Debye]			6.77876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34584839	Eh
Dispersion correction	-0.02075214	Eh
Final Single Point Energy	-1144.2189624	Eh
CPCM Dielectric	-0.10074077	Eh
Nuclear Repulsion	1458.36899487	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.058837	0.721772	-1.503864
H	0.966717	2.325133	2.485893
H	-4.731630	0.540834	0.454555
O	3.340107	1.362333	0.860132
H	3.201820	1.170605	-0.089235
O	2.566582	-2.099921	-2.233279
H	2.755143	-1.153331	-2.098387
H	2.603855	1.959699	1.104476
H	2.481634	-2.467297	-1.327013
O	1.256412	2.927243	1.792581
H	0.436573	3.115886	1.294082
O	-3.790411	0.360132	0.371030
H	-3.714792	-0.618675	0.249166
O	-2.346380	2.100670	-1.323886
H	-2.892674	1.478783	-0.807797
H	-1.527915	1.601339	-1.515706
O	-3.557523	-2.299593	0.078966
H	-3.793028	-2.648660	0.944318
H	-2.592505	-2.469840	0.000492
O	2.109280	-3.095099	0.304510
H	2.268698	-2.326670	0.886291
H	1.144256	-3.120755	0.220169
O	-0.196736	-0.213230	1.036524
H	0.646638	-0.352781	1.512337
H	-0.805771	0.298889	1.615374
O	-0.843363	-2.624873	-0.090155
H	-0.649400	-2.429646	-1.028460
H	-0.647374	-1.779347	0.369339
O	2.768749	0.674421	-1.743979
H	3.061251	1.259167	-2.450575
H	1.790442	0.781629	-1.699313
O	-0.072354	-1.810327	-2.634333
H	0.903833	-1.967264	-2.588018
H	-0.359796	-2.118607	-3.499171
O	-1.231273	3.462944	0.722539
H	-1.566380	4.364155	0.748529
H	-1.654768	3.034872	-0.060361
O	2.315858	-0.841168	1.923607
H	2.565068	-0.908079	2.850578
H	2.784328	-0.041849	1.564765
O	-2.081792	1.258698	2.351120
H	-1.833626	2.114928	1.963389
H	-0.005671	0.448336	-0.558943
H	-2.775345	0.927526	1.745093
H	-0.098917	-0.106175	-2.000327

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	H43	0.985801
O1	H45	0.978191
H2	O10	0.962882
H3	O12	0.962041
O4	H8	0.979090
O4	H5	0.978356
O6	H9	0.981580
O6	H7	0.974568
O10	H11	0.977867
O12	H13	0.989258
O14	H16	0.977758
O14	H15	0.975463
O17	H18	0.962364
O17	H19	0.983057
O20	H21	0.976917
O20	H22	0.969042
O23	H25	0.984000
O23	H24	0.978342
O26	H27	0.977830
O26	H28	0.982070
O29	H30	0.962685
O29	H31	0.985177
O32	H33	0.989806
O32	H34	0.962083
O35	H36	0.961849
O35	H37	0.987687
O38	H40	0.993550
O38	H39	0.962215
O41	H42	0.972138
O41	H44	0.978754

Solvation input


CPCM Dielectric	-0.10094506Eh
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	-1144.34597682	Eh
Nuclear Repulsion	1458.51712854	Eh
Electronic Energy	-2602.86310537	Eh
One Electron Energy	-4486.35045317	Eh
Two Electron Energy	1883.48734780	Eh
Potential Energy	-2281.41962597	Eh
Kinetic Energy	1137.07364914	Eh
Virial Ratio	2.00639565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19021	-0.21533	-2.40554
y	0.95289	0.13901	1.09190
z	0.38498	-0.08962	0.29536
μ [Debye]			6.75665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34597682	Eh
Dispersion correction	-0.02076384	Eh
Final Single Point Energy	-1144.2190421	Eh
CPCM Dielectric	-0.10094506	Eh
Nuclear Repulsion	1458.51712854	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.058420	0.716174	-1.508468
H	0.974800	2.306774	2.486894
H	-4.735617	0.544015	0.453751
O	3.345749	1.370323	0.857150
H	3.202469	1.177088	-0.091027
O	2.564542	-2.102110	-2.235702
H	2.754605	-1.155569	-2.100293
H	2.611539	1.968841	1.104194
H	2.480558	-2.468167	-1.328621
O	1.258801	2.922535	1.805514
H	0.442157	3.109059	1.304738
O	-3.794145	0.362948	0.365016
H	-3.719726	-0.615908	0.243360
O	-2.344604	2.103033	-1.321677
H	-2.892628	1.480675	-0.807672
H	-1.527011	1.602018	-1.514447
O	-3.561117	-2.297389	0.075363
H	-3.800136	-2.648443	0.939454
H	-2.595302	-2.466575	0.000601
O	2.110155	-3.088171	0.307773
H	2.267594	-2.317984	0.886762
H	1.144998	-3.118279	0.225497
O	-0.194045	-0.214830	1.031745
H	0.650791	-0.350750	1.506896
H	-0.803907	0.296634	1.610471
O	-0.850352	-2.624337	-0.087842
H	-0.654056	-2.431720	-1.026231
H	-0.649152	-1.778757	0.370184
O	2.766953	0.672477	-1.744037
H	3.057733	1.254665	-2.453247
H	1.787970	0.776352	-1.700798
O	-0.071515	-1.813406	-2.632091
H	0.903881	-1.976551	-2.583155
H	-0.357844	-2.116294	-3.499068
O	-1.228715	3.451618	0.727603
H	-1.570957	4.350501	0.768187
H	-1.651131	3.031399	-0.060960
O	2.317225	-0.826077	1.923585
H	2.556518	-0.887122	2.853381
H	2.785119	-0.026568	1.564218
O	-2.078355	1.255920	2.347716
H	-1.827291	2.111469	1.958681
H	-0.006215	0.442585	-0.563263
H	-2.773284	0.927341	1.741203
H	-0.098811	-0.112654	-2.004442

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	H43	0.986124
O1	H45	0.978605
H2	O10	0.961300
H3	O12	0.962823
O4	H8	0.978938
O4	H5	0.978217
O6	H9	0.981757
O6	H7	0.974884
O10	H11	0.975948
O12	H13	0.989190
O14	H16	0.978077
O14	H15	0.975634
O17	H18	0.962820
O17	H19	0.983368
O20	H21	0.976321
O20	H22	0.969125
O23	H25	0.984099
O23	H24	0.978770
O26	H27	0.977859
O26	H28	0.982484
O29	H30	0.962536
O29	H31	0.985427
O32	H33	0.990156
O32	H34	0.961964
O35	H36	0.962688
O35	H37	0.988358
O38	H40	0.993622
O38	H39	0.962033
O41	H42	0.972803
O41	H44	0.979157

Solvation input


CPCM Dielectric	-0.10086110Eh
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	-1144.34617961	Eh
Nuclear Repulsion	1458.86051258	Eh
Electronic Energy	-2603.20669219	Eh
One Electron Energy	-4487.02157711	Eh
Two Electron Energy	1883.81488492	Eh
Potential Energy	-2281.42019676	Eh
Kinetic Energy	1137.07401715	Eh
Virial Ratio	2.00639550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19770	-0.20315	-2.40086
y	0.94112	0.13758	1.07869
z	0.38450	-0.09091	0.29359
μ [Debye]			6.73163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34617961	Eh
Dispersion correction	-0.02077891	Eh
Final Single Point Energy	-1144.21912635	Eh
CPCM Dielectric	-0.1008611	Eh
Nuclear Repulsion	1458.86051258	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.056557	0.704882	-1.516856
H	0.989053	2.273736	2.493572
H	-4.741187	0.550729	0.450228
O	3.357028	1.386707	0.849856
H	3.205046	1.190261	-0.096315
O	2.560789	-2.108407	-2.236815
H	2.752201	-1.161264	-2.105548
H	2.624893	1.985145	1.102488
H	2.479974	-2.468280	-1.326981
O	1.266222	2.914278	1.832184
H	0.453899	3.098957	1.326220
O	-3.800304	0.369025	0.354725
H	-3.727680	-0.609979	0.233368
O	-2.339158	2.106887	-1.318793
H	-2.892687	1.485352	-0.808988
H	-1.526203	1.599669	-1.515698
O	-3.569153	-2.292391	0.067940
H	-3.813464	-2.645867	0.929628
H	-2.602178	-2.461220	-0.001657
O	2.111309	-3.076699	0.315820
H	2.267213	-2.303311	0.889872
H	1.146418	-3.111479	0.235870
O	-0.189083	-0.218939	1.023154
H	0.659712	-0.347032	1.495286
H	-0.799835	0.291298	1.602328
O	-0.863124	-2.624080	-0.082347
H	-0.662454	-2.437256	-1.020892
H	-0.654580	-1.777668	0.372053
O	2.762801	0.667645	-1.744681
H	3.050774	1.245452	-2.458614
H	1.782897	0.767728	-1.702465
O	-0.071590	-1.823258	-2.627378
H	0.906169	-1.978619	-2.582484
H	-0.356319	-2.114738	-3.498880
O	-1.222876	3.432967	0.736993
H	-1.579687	4.325472	0.803509
H	-1.650169	3.022517	-0.055464
O	2.320022	-0.798845	1.923317
H	2.541775	-0.847054	2.858494
H	2.789857	-0.001018	1.561013
O	-2.072025	1.250828	2.339763
H	-1.817093	2.103857	1.944782
H	-0.008434	0.433353	-0.570652
H	-2.769921	0.924204	1.735897
H	-0.098746	-0.126794	-2.010267

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	H43	0.986536
O1	H45	0.979417
H2	O10	0.961536
H3	O12	0.963015
O4	H8	0.978761
O4	H5	0.978228
O6	H9	0.981752
O6	H7	0.975166
O10	H11	0.974666
O12	H13	0.989167
O14	H16	0.978232
O14	H15	0.976013
O17	H18	0.962881
O17	H19	0.984067
O20	H21	0.975690
O20	H22	0.968822
O23	H25	0.984278
O23	H24	0.979678
O26	H27	0.977772
O26	H28	0.983048
O29	H30	0.962543
O29	H31	0.985906
O32	H33	0.991042
O32	H34	0.962053
O35	H36	0.963485
O35	H37	0.989463
O38	H40	0.994252
O38	H39	0.962317
O41	H42	0.973991
O41	H44	0.978977

Solvation input


CPCM Dielectric	-0.10096585Eh
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	-1144.34647458	Eh
Nuclear Repulsion	1459.32468489	Eh
Electronic Energy	-2603.67115947	Eh
One Electron Energy	-4487.92022719	Eh
Two Electron Energy	1884.24906771	Eh
Potential Energy	-2281.41692533	Eh
Kinetic Energy	1137.07045075	Eh
Virial Ratio	2.00639892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21873	-0.18175	-2.40048
y	0.93637	0.13592	1.07229
z	0.37118	-0.09257	0.27861
μ [Debye]			6.72003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34647458	Eh
Dispersion correction	-0.02080244	Eh
Final Single Point Energy	-1144.21923046	Eh
CPCM Dielectric	-0.10096585	Eh
Nuclear Repulsion	1459.32468489	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.054000	0.698113	-1.521444
H	0.999048	2.254106	2.500691
H	-4.743780	0.556115	0.445248
O	3.364909	1.398856	0.843142
H	3.206259	1.200614	-0.101689
O	2.559077	-2.110436	-2.236208
H	2.750174	-1.163284	-2.105764
H	2.633667	1.996063	1.101445
H	2.479483	-2.469306	-1.326002
O	1.272498	2.908976	1.850630
H	0.460482	3.090697	1.341906
O	-3.803859	0.372978	0.348772
H	-3.732852	-0.606139	0.227523
O	-2.335756	2.109768	-1.317271
H	-2.891989	1.488040	-0.810458
H	-1.525659	1.599823	-1.518069
O	-3.575301	-2.288451	0.061586
H	-3.823409	-2.641628	0.921935
H	-2.607933	-2.458371	-0.004119
O	2.112599	-3.068924	0.321948
H	2.268600	-2.293930	0.893616
H	1.148032	-3.105431	0.243413
O	-0.186274	-0.222758	1.018372
H	0.665121	-0.346135	1.488142
H	-0.797104	0.287605	1.597497
O	-0.870930	-2.624198	-0.079815
H	-0.668572	-2.439811	-1.018239
H	-0.659034	-1.777787	0.373434
O	2.759307	0.665765	-1.746044
H	3.045500	1.240483	-2.463297
H	1.778920	0.763668	-1.704303
O	-0.072302	-1.828799	-2.626334
H	0.904830	-1.988944	-2.577985
H	-0.355189	-2.114886	-3.500255
O	-1.220447	3.421917	0.745749
H	-1.585860	4.309061	0.822655
H	-1.644147	3.015025	-0.050907
O	2.322099	-0.781182	1.922920
H	2.534416	-0.820192	2.860787
H	2.795916	0.013384	1.557451
O	-2.068784	1.246040	2.334613
H	-1.811088	2.097186	1.935582
H	-0.009749	0.427972	-0.574648
H	-2.768435	0.920312	1.733320
H	-0.099825	-0.135263	-2.013121

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	H43	0.986642
O1	H45	0.979757
H2	O10	0.962397
H3	O12	0.962444
O4	H8	0.978821
O4	H5	0.978353
O6	H9	0.981630
O6	H7	0.975003
O10	H11	0.975291
O12	H13	0.989148
O14	H16	0.978070
O14	H15	0.976115
O17	H18	0.962545
O17	H19	0.984373
O20	H21	0.975580
O20	H22	0.968447
O23	H25	0.984362
O23	H24	0.980193
O26	H27	0.977541
O26	H28	0.983233
O29	H30	0.962631
O29	H31	0.986147
O32	H33	0.991348
O32	H34	0.962086
O35	H36	0.962531
O35	H37	0.989820
O38	H40	0.994689
O38	H39	0.962390
O41	H42	0.974722
O41	H44	0.978347

Solvation input


CPCM Dielectric	-0.10100858Eh
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	-1144.34660108	Eh
Nuclear Repulsion	1459.49283641	Eh
Electronic Energy	-2603.83943749	Eh
One Electron Energy	-4488.22870127	Eh
Two Electron Energy	1884.38926378	Eh
Potential Energy	-2281.41505347	Eh
Kinetic Energy	1137.06845240	Eh
Virial Ratio	2.00640080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22727	-0.17029	-2.39756
y	0.91869	0.13688	1.05557
z	0.36171	-0.09272	0.26899
μ [Debye]			6.69361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34660108	Eh
Dispersion correction	-0.02081351	Eh
Final Single Point Energy	-1144.21928595	Eh
CPCM Dielectric	-0.10100858	Eh
Nuclear Repulsion	1459.49283641	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.049486	0.688282	-1.527433
H	1.010923	2.230831	2.511717
H	-4.746772	0.564096	0.437140
O	3.376894	1.415934	0.830992
H	3.207484	1.215096	-0.111562
O	2.557079	-2.113981	-2.231859
H	2.746461	-1.165954	-2.106381
H	2.646201	2.009633	1.099120
H	2.479398	-2.468633	-1.320155
O	1.282831	2.898768	1.874283
H	0.470608	3.083810	1.365852
O	-3.808003	0.378645	0.340238
H	-3.739078	-0.600427	0.217666
O	-2.330349	2.113907	-1.316868
H	-2.891014	1.493028	-0.813815
H	-1.524421	1.599604	-1.522061
O	-3.585179	-2.282166	0.051319
H	-3.838953	-2.634339	0.910022
H	-2.617627	-2.454255	-0.008772
O	2.114621	-3.059470	0.332704
H	2.271570	-2.281810	0.900379
H	1.150408	-3.097332	0.255908
O	-0.181891	-0.229104	1.012929
H	0.673904	-0.343495	1.478471
H	-0.793911	0.279687	1.592361
O	-0.881832	-2.625406	-0.075843
H	-0.675740	-2.446078	-1.014082
H	-0.663511	-1.779298	0.375442
O	2.753744	0.664020	-1.749339
H	3.037307	1.234221	-2.471371
H	1.772800	0.758669	-1.708268
O	-0.074582	-1.839688	-2.625154
H	0.903438	-1.995640	-2.576522
H	-0.354561	-2.117479	-3.502754
O	-1.213754	3.407004	0.756414
H	-1.597574	4.284243	0.853786
H	-1.635677	3.005648	-0.044192
O	2.327460	-0.758441	1.921533
H	2.525265	-0.783920	2.863237
H	2.803576	0.034256	1.554716
O	-2.064193	1.238037	2.327459
H	-1.802787	2.087469	1.925033
H	-0.013864	0.420906	-0.579762
H	-2.767374	0.915189	1.729966
H	-0.102160	-0.147425	-2.016437

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	H43	0.986703
O1	H45	0.980065
H2	O10	0.962495
H3	O12	0.961805
O4	H8	0.978919
O4	H5	0.978491
O6	H9	0.981334
O6	H7	0.974867
O10	H11	0.975935
O12	H13	0.989119
O14	H16	0.977820
O14	H15	0.976165
O17	H18	0.962184
O17	H19	0.984572
O20	H21	0.975522
O20	H22	0.968007
O23	H25	0.984468
O23	H24	0.980918
O26	H27	0.977203
O26	H28	0.983474
O29	H30	0.962740
O29	H31	0.986355
O32	H33	0.991569
O32	H34	0.962153
O35	H36	0.962469
O35	H37	0.989988
O38	H40	0.994791
O38	H39	0.962592
O41	H42	0.975610
O41	H44	0.977595

Solvation input


CPCM Dielectric	-0.10126475Eh
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	-1144.34668522	Eh
Nuclear Repulsion	1459.59078154	Eh
Electronic Energy	-2603.93746676	Eh
One Electron Energy	-4488.40133974	Eh
Two Electron Energy	1884.46387299	Eh
Potential Energy	-2281.41498580	Eh
Kinetic Energy	1137.06830059	Eh
Virial Ratio	2.00640101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.25599	-0.15898	-2.41497
y	0.92194	0.13790	1.05984
z	0.35952	-0.09102	0.26851
μ [Debye]			6.73814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34668522	Eh
Dispersion correction	-0.02082148	Eh
Final Single Point Energy	-1144.21933391	Eh
CPCM Dielectric	-0.10126475	Eh
Nuclear Repulsion	1459.59078154	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.047729	0.687645	-1.527030
H	1.011618	2.233935	2.513738
H	-4.746142	0.565946	0.434250
O	3.377389	1.418349	0.828200
H	3.207585	1.216810	-0.113987
O	2.557875	-2.112983	-2.228270
H	2.745612	-1.164565	-2.103906
H	2.645156	2.009439	1.097491
H	2.479635	-2.467454	-1.316669
O	1.284689	2.898048	1.873743
H	0.470849	3.084954	1.368264
O	-3.807385	0.379354	0.339281
H	-3.739116	-0.599663	0.215530
O	-2.329221	2.114997	-1.318225
H	-2.890378	1.494599	-0.815427
H	-1.523595	1.600343	-1.523255
O	-3.586931	-2.280800	0.048504
H	-3.841940	-2.631920	0.907275
H	-2.619755	-2.453965	-0.010498
O	2.115256	-3.059811	0.335526
H	2.272551	-2.282573	0.903772
H	1.151008	-3.097318	0.258740
O	-0.181698	-0.230489	1.014230
H	0.674144	-0.343775	1.479423
H	-0.794183	0.278081	1.593377
O	-0.881683	-2.626692	-0.075716
H	-0.675972	-2.447833	-1.013988
H	-0.663844	-1.780593	0.375510
O	2.752338	0.666045	-1.750991
H	3.035457	1.235602	-2.473640
H	1.771528	0.760363	-1.709581
O	-0.075673	-1.842009	-2.626516
H	0.901926	-1.997512	-2.576363
H	-0.354494	-2.120889	-3.503972
O	-1.211769	3.407689	0.757759
H	-1.599324	4.282270	0.856976
H	-1.634093	3.006141	-0.042030
O	2.329568	-0.758794	1.920959
H	2.529243	-0.781833	2.861749
H	2.806157	0.032149	1.551987
O	-2.064923	1.235043	2.328262
H	-1.802418	2.084697	1.927385
H	-0.014561	0.419979	-0.579498
H	-2.767840	0.913214	1.729943
H	-0.103732	-0.147612	-2.016328

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	H43	0.986581
O1	H45	0.979800
H2	O10	0.961877
H3	O12	0.961821
O4	H8	0.978811
O4	H5	0.978349
O6	H9	0.981217
O6	H7	0.974786
O10	H11	0.976104
O12	H13	0.989166
O14	H16	0.977721
O14	H15	0.976011
O17	H18	0.962186
O17	H19	0.984326
O20	H21	0.975574
O20	H22	0.968027
O23	H25	0.984476
O23	H24	0.980665
O26	H27	0.977068
O26	H28	0.983332
O29	H30	0.962691
O29	H31	0.986204
O32	H33	0.991159
O32	H34	0.962000
O35	H36	0.961735
O35	H37	0.989576
O38	H40	0.994419
O38	H39	0.962022
O41	H42	0.975460
O41	H44	0.977574

Solvation input


CPCM Dielectric	-0.10132391Eh
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	-1144.34661573	Eh
Nuclear Repulsion	1459.40378420	Eh
Electronic Energy	-2603.75039993	Eh
One Electron Energy	-4488.02722165	Eh
Two Electron Energy	1884.27682171	Eh
Potential Energy	-2281.42135529	Eh
Kinetic Energy	1137.07473956	Eh
Virial Ratio	2.00639525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26406	-0.16340	-2.42746
y	0.92378	0.13835	1.06213
z	0.36361	-0.08827	0.27533
μ [Debye]			6.77115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34661573	Eh
Dispersion correction	-0.02081348	Eh
Final Single Point Energy	-1144.21934784	Eh
CPCM Dielectric	-0.10132391	Eh
Nuclear Repulsion	1459.4037842	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF129_orca
O	0.047729	0.687645	-1.527030
H	1.011618	2.233935	2.513738
H	-4.746142	0.565946	0.434250
O	3.377389	1.418349	0.828200
H	3.207585	1.216810	-0.113987
O	2.557875	-2.112983	-2.228270
H	2.745612	-1.164565	-2.103906
H	2.645156	2.009439	1.097491
H	2.479635	-2.467454	-1.316669
O	1.284689	2.898048	1.873743
H	0.470849	3.084954	1.368264
O	-3.807385	0.379354	0.339281
H	-3.739116	-0.599663	0.215530
O	-2.329221	2.114997	-1.318225
H	-2.890378	1.494599	-0.815427
H	-1.523595	1.600343	-1.523255
O	-3.586931	-2.280800	0.048504
H	-3.841940	-2.631920	0.907275
H	-2.619755	-2.453965	-0.010498
O	2.115256	-3.059811	0.335526
H	2.272551	-2.282573	0.903772
H	1.151008	-3.097318	0.258740
O	-0.181698	-0.230489	1.014230
H	0.674144	-0.343775	1.479423
H	-0.794183	0.278081	1.593377
O	-0.881683	-2.626692	-0.075716
H	-0.675972	-2.447833	-1.013988
H	-0.663844	-1.780593	0.375510
O	2.752338	0.666045	-1.750991
H	3.035457	1.235602	-2.473640
H	1.771528	0.760363	-1.709581
O	-0.075673	-1.842009	-2.626516
H	0.901926	-1.997512	-2.576363
H	-0.354494	-2.120889	-3.503972
O	-1.211769	3.407689	0.757759
H	-1.599324	4.282270	0.856976
H	-1.634093	3.006141	-0.042030
O	2.329568	-0.758794	1.920959
H	2.529243	-0.781833	2.861749
H	2.806157	0.032149	1.551987
O	-2.064923	1.235043	2.328262
H	-1.802418	2.084697	1.927385
H	-0.014561	0.419979	-0.579498
H	-2.767840	0.913214	1.729943
H	-0.103732	-0.147612	-2.016328

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	H43	0.986581
O1	H45	0.979800
H2	O10	0.961877
H3	O12	0.961821
O4	H8	0.978811
O4	H5	0.978349
O6	H9	0.981217
O6	H7	0.974786
O10	H11	0.976104
O12	H13	0.989166
O14	H16	0.977721
O14	H15	0.976011
O17	H18	0.962186
O17	H19	0.984326
O20	H21	0.975574
O20	H22	0.968027
O23	H25	0.984476
O23	H24	0.980665
O26	H27	0.977068
O26	H28	0.983332
O29	H30	0.962691
O29	H31	0.986204
O32	H33	0.991159
O32	H34	0.962000
O35	H36	0.961735
O35	H37	0.989576
O38	H40	0.994419
O38	H39	0.962022
O41	H42	0.975460
O41	H44	0.977574

Solvation input


CPCM Dielectric	-0.10132478Eh
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	-1144.34659270	Eh
Nuclear Repulsion	1459.40378420	Eh
Electronic Energy	-2603.75037690	Eh
One Electron Energy	-4488.02584110	Eh
Two Electron Energy	1884.27546420	Eh
Potential Energy	-2281.41970034	Eh
Kinetic Energy	1137.07310764	Eh
Virial Ratio	2.00639667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26406	-0.16344	-2.42749
y	0.92378	0.13839	1.06217
z	0.36361	-0.08816	0.27545
μ [Debye]			6.77131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.3465927	Eh
Dispersion correction	-0.02081348	Eh
Final Single Point Energy	-1144.21932481	Eh
CPCM Dielectric	-0.10132478	Eh
Nuclear Repulsion	1459.4037842	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF129_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496727
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