/15H2O/14H2O/water CONF312

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.075369	-0.997010	-2.351794
H	2.291043	1.807104	-1.219468
H	-0.989854	-0.994805	-1.359432
O	0.952497	2.379633	2.321317
H	1.654279	2.124029	1.689196
O	-0.595759	2.438045	-1.800123
H	-0.834386	3.040309	-2.512006
H	0.259851	2.794426	1.773193
H	0.357738	2.194486	-1.950188
O	1.939066	1.772549	-2.131185
H	1.965779	0.820072	-2.347479
O	-0.321606	-1.726408	-1.385358
H	-0.851918	-2.544319	-1.477323
O	3.086718	-1.114848	0.295730
H	2.293570	-1.493592	0.721231
H	2.881518	-1.162223	-0.655356
O	-2.117791	-3.842948	-1.274778
H	-2.235719	-3.611546	-0.330710
H	-2.848114	-3.396964	-1.716099
O	0.581222	-2.087436	1.211313
H	0.320647	-1.300186	1.733699
H	0.265073	-1.909213	0.299571
O	-2.588424	0.846190	1.359580
H	-1.854834	0.439590	1.856338
H	-2.260058	1.743519	1.182447
O	-1.175728	3.230803	0.721755
H	-0.942873	3.021640	-0.210233
H	-1.536474	4.122944	0.709585
O	-2.157618	0.201781	-1.317341
H	-2.352580	0.337993	-0.367614
H	-1.644017	0.994050	-1.570264
O	-2.239994	-2.995288	1.377080
H	-1.293577	-2.795452	1.446793
H	-2.652287	-2.131424	1.269875
O	2.843555	1.557693	0.493339
H	3.726265	1.913886	0.637307
H	2.951834	0.572740	0.487322
O	-0.266813	0.041863	2.698087
H	0.220779	0.902027	2.605532
H	1.178790	-1.323900	-2.111012
H	-0.309952	-0.137483	3.643285
H	2.340475	-1.488925	-3.135289

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	H42	0.962354
O1	H40	0.984219
H2	O10	0.977911
H3	O12	0.991196
O4	H5	0.978472
O4	H8	0.975834
O6	H7	0.962519
O6	H9	0.995488
O10	H11	0.977092
O12	H13	0.979115
O14	H16	0.974123
O14	H15	0.976515
O17	H18	0.979142
O17	H19	0.962828
O20	H22	0.981319
O20	H21	0.980076
O23	H24	0.974806
O23	H25	0.971802
O26	H28	0.962394
O26	H27	0.983144
O29	H31	0.977469
O29	H30	0.979053
O32	H33	0.969794
O32	H34	0.963192
O35	H36	0.962693
O35	H37	0.990905
O38	H39	0.993073
O38	H41	0.963029

Solvation input


CPCM Dielectric	-0.09444523Eh
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	-1068.05174975	Eh
Nuclear Repulsion	1289.66247686	Eh
Electronic Energy	-2357.71422661	Eh
One Electron Energy	-4044.34075105	Eh
Two Electron Energy	1686.62652444	Eh
Potential Energy	-2129.33494905	Eh
Kinetic Energy	1061.28319930	Eh
Virial Ratio	2.00637770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05960	0.16428	0.22389
y	2.60491	0.28591	2.89082
z	-1.11731	-0.11727	-1.23459
μ [Debye]			8.01017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05174975	Eh
Dispersion correction	-0.01846024	Eh
Final Single Point Energy	-1067.93589498	Eh
CPCM Dielectric	-0.09444523	Eh
Nuclear Repulsion	1289.66247686	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.070698	-0.995141	-2.351777
H	2.294004	1.807693	-1.220015
H	-0.989794	-0.993694	-1.361475
O	0.951835	2.376073	2.320233
H	1.655039	2.122687	1.688519
O	-0.594925	2.437269	-1.800013
H	-0.832142	3.040146	-2.511583
H	0.259614	2.791022	1.771234
H	0.358148	2.190948	-1.950011
O	1.940721	1.774221	-2.131204
H	1.966658	0.821803	-2.347094
O	-0.320630	-1.725222	-1.383415
H	-0.851202	-2.542538	-1.477243
O	3.085339	-1.111559	0.294588
H	2.291917	-1.488858	0.720199
H	2.879443	-1.162895	-0.656297
O	-2.111436	-3.841187	-1.276109
H	-2.231262	-3.615469	-0.330683
H	-2.851233	-3.409051	-1.714929
O	0.580122	-2.088210	1.208729
H	0.319965	-1.302756	1.734884
H	0.256089	-1.908424	0.300074
O	-2.590520	0.847593	1.359123
H	-1.859294	0.447652	1.865797
H	-2.264592	1.747493	1.182395
O	-1.173890	3.231313	0.721698
H	-0.941349	3.023799	-0.211254
H	-1.527442	4.126004	0.711831
O	-2.157132	0.201581	-1.315195
H	-2.347750	0.339936	-0.364581
H	-1.645175	0.993826	-1.571297
O	-2.237446	-2.997291	1.375470
H	-1.290322	-2.797982	1.450441
H	-2.646632	-2.132204	1.268788
O	2.844510	1.558831	0.493200
H	3.727172	1.914138	0.638860
H	2.952495	0.573970	0.486857
O	-0.268717	0.039381	2.694179
H	0.219224	0.899460	2.601801
H	1.175291	-1.323864	-2.110274
H	-0.316624	-0.137451	3.639047
H	2.337057	-1.489623	-3.132931

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	H42	0.962113
O1	H40	0.983939
H2	O10	0.977852
H3	O12	0.991663
O4	H5	0.978654
O4	H8	0.976090
O6	H7	0.962322
O6	H9	0.995752
O10	H11	0.976924
O12	H13	0.978936
O14	H16	0.974275
O14	H15	0.976226
O17	H18	0.979356
O17	H19	0.962603
O20	H22	0.981313
O20	H21	0.980540
O23	H24	0.975378
O23	H25	0.973284
O26	H28	0.962065
O26	H27	0.983634
O29	H31	0.977415
O29	H30	0.979359
O32	H33	0.970767
O32	H34	0.962907
O35	H36	0.962576
O35	H37	0.990784
O38	H39	0.993155
O38	H41	0.962466

Solvation input


CPCM Dielectric	-0.09413331Eh
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	-1068.05190429	Eh
Nuclear Repulsion	1290.05564755	Eh
Electronic Energy	-2358.10755184	Eh
One Electron Energy	-4045.16311493	Eh
Two Electron Energy	1687.05556309	Eh
Potential Energy	-2129.33495037	Eh
Kinetic Energy	1061.28304608	Eh
Virial Ratio	2.00637800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05014	0.16128	0.21142
y	2.59735	0.28444	2.88180
z	-1.09701	-0.11639	-1.21340
μ [Debye]			7.96593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05190429	Eh
Dispersion correction	-0.0184672	Eh
Final Single Point Energy	-1067.93592158	Eh
CPCM Dielectric	-0.09413331	Eh
Nuclear Repulsion	1290.05564755	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.060559	-0.992968	-2.350728
H	2.298663	1.809171	-1.220405
H	-0.991767	-0.993182	-1.351173
O	0.950669	2.368169	2.317890
H	1.655469	2.117480	1.686380
O	-0.591774	2.435048	-1.800249
H	-0.829478	3.038467	-2.510906
H	0.259394	2.784519	1.767910
H	0.363106	2.192928	-1.947834
O	1.945163	1.776862	-2.131557
H	1.967487	0.824028	-2.345327
O	-0.322024	-1.725023	-1.379764
H	-0.854804	-2.541203	-1.474046
O	3.080580	-1.105951	0.293752
H	2.285763	-1.482769	0.716668
H	2.874250	-1.157773	-0.657270
O	-2.101578	-3.846544	-1.274920
H	-2.222731	-3.617793	-0.330178
H	-2.846613	-3.427342	-1.716745
O	0.572941	-2.089405	1.207661
H	0.309837	-1.300709	1.728692
H	0.259496	-1.909462	0.294871
O	-2.597276	0.856279	1.363368
H	-1.861040	0.454580	1.862723
H	-2.268789	1.756346	1.183431
O	-1.166893	3.233422	0.721016
H	-0.936148	3.026551	-0.213237
H	-1.510361	4.131801	0.713466
O	-2.155789	0.201494	-1.308882
H	-2.348466	0.346737	-0.358911
H	-1.644022	0.992658	-1.568323
O	-2.230537	-3.003940	1.377108
H	-1.282056	-2.805306	1.451467
H	-2.635031	-2.137187	1.267554
O	2.846824	1.561087	0.493146
H	3.729578	1.914795	0.641434
H	2.953956	0.576023	0.485906
O	-0.277497	0.037040	2.687496
H	0.214736	0.895033	2.595406
H	1.165091	-1.321422	-2.108594
H	-0.329698	-0.138263	3.631775
H	2.326952	-1.490816	-3.129405

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	H42	0.961850
O1	H40	0.984060
H2	O10	0.977857
H3	O12	0.992454
O4	H5	0.978975
O4	H8	0.976569
O6	H7	0.962108
O6	H9	0.996092
O10	H11	0.976775
O12	H13	0.979231
O14	H16	0.974526
O14	H15	0.976004
O17	H18	0.979562
O17	H19	0.962298
O20	H22	0.981740
O20	H21	0.981192
O23	H24	0.976095
O23	H25	0.974885
O26	H28	0.961827
O26	H27	0.984311
O29	H31	0.977321
O29	H30	0.980135
O32	H33	0.971906
O32	H34	0.962745
O35	H36	0.962472
O35	H37	0.990899
O38	H39	0.993441
O38	H41	0.961831

Solvation input


CPCM Dielectric	-0.09430823Eh
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	-1068.05221422	Eh
Nuclear Repulsion	1290.66558197	Eh
Electronic Energy	-2358.71779619	Eh
One Electron Energy	-4046.36621989	Eh
Two Electron Energy	1687.64842370	Eh
Potential Energy	-2129.33621155	Eh
Kinetic Energy	1061.28399733	Eh
Virial Ratio	2.00637739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06329	0.16214	0.22543
y	2.60258	0.28403	2.88662
z	-1.11149	-0.11925	-1.23074
μ [Debye]			7.99681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05221422	Eh
Dispersion correction	-0.0184902	Eh
Final Single Point Energy	-1067.93597324	Eh
CPCM Dielectric	-0.09430823	Eh
Nuclear Repulsion	1290.66558197	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.044194	-0.987757	-2.350202
H	2.306541	1.813512	-1.220900
H	-0.997346	-0.990908	-1.342707
O	0.947764	2.353489	2.313386
H	1.656190	2.107931	1.683256
O	-0.585684	2.433151	-1.799863
H	-0.823965	3.036883	-2.509961
H	0.259071	2.773567	1.761850
H	0.370301	2.193642	-1.946343
O	1.952427	1.782364	-2.132001
H	1.969444	0.828842	-2.343585
O	-0.326636	-1.723017	-1.373519
H	-0.860637	-2.538920	-1.471586
O	3.073313	-1.096743	0.290308
H	2.279097	-1.473443	0.714125
H	2.862386	-1.149198	-0.659971
O	-2.081926	-3.854749	-1.272437
H	-2.207955	-3.626424	-0.328025
H	-2.840138	-3.461418	-1.716759
O	0.564372	-2.091057	1.204381
H	0.297557	-1.302528	1.725160
H	0.249809	-1.911217	0.290978
O	-2.607045	0.873474	1.366143
H	-1.868512	0.468759	1.861357
H	-2.274794	1.772890	1.187224
O	-1.155094	3.236804	0.719423
H	-0.925499	3.029328	-0.215463
H	-1.477493	4.143483	0.714917
O	-2.154490	0.203182	-1.298004
H	-2.349528	0.355433	-0.348991
H	-1.641265	0.992273	-1.560664
O	-2.214702	-3.014685	1.379497
H	-1.264435	-2.818355	1.450548
H	-2.612641	-2.144856	1.268374
O	2.851050	1.565912	0.492780
H	3.734536	1.915564	0.646544
H	2.954262	0.579872	0.483762
O	-0.295477	0.032807	2.673666
H	0.205598	0.886695	2.583487
H	1.149719	-1.317517	-2.102763
H	-0.355921	-0.140719	3.617731
H	2.310296	-1.492821	-3.124301

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	H42	0.961836
O1	H40	0.984913
H2	O10	0.977994
H3	O12	0.993370
O4	H5	0.979403
O4	H8	0.977218
O6	H7	0.962034
O6	H9	0.996358
O10	H11	0.976863
O12	H13	0.980037
O14	H16	0.974819
O14	H15	0.975860
O17	H18	0.979760
O17	H19	0.962817
O20	H22	0.982648
O20	H21	0.981926
O23	H24	0.976966
O23	H25	0.975373
O26	H28	0.962304
O26	H27	0.984770
O29	H31	0.977269
O29	H30	0.980737
O32	H33	0.972934
O32	H34	0.962967
O35	H36	0.962521
O35	H37	0.991468
O38	H39	0.994149
O38	H41	0.961781

Solvation input


CPCM Dielectric	-0.09427077Eh
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	-1068.05276326	Eh
Nuclear Repulsion	1291.83589974	Eh
Electronic Energy	-2359.88866299	Eh
One Electron Energy	-4048.71754320	Eh
Two Electron Energy	1688.82888021	Eh
Potential Energy	-2129.33474680	Eh
Kinetic Energy	1061.28198354	Eh
Virial Ratio	2.00637981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06704	0.16159	0.22864
y	2.58365	0.28115	2.86480
z	-1.10689	-0.12294	-1.22983
μ [Debye]			7.94563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05276326	Eh
Dispersion correction	-0.01852762	Eh
Final Single Point Energy	-1067.93602877	Eh
CPCM Dielectric	-0.09427077	Eh
Nuclear Repulsion	1291.83589974	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.037118	-0.984698	-2.349881
H	2.310371	1.816694	-1.221235
H	-1.003048	-0.990297	-1.338612
O	0.946878	2.346780	2.311451
H	1.656618	2.102853	1.682167
O	-0.581878	2.433561	-1.799195
H	-0.821241	3.036728	-2.509601
H	0.259438	2.769207	1.759888
H	0.373899	2.194453	-1.946913
O	1.956012	1.785192	-2.132326
H	1.970959	0.831483	-2.343922
O	-0.331530	-1.721694	-1.371534
H	-0.863250	-2.539589	-1.469970
O	3.068976	-1.093859	0.287820
H	2.276424	-1.471220	0.714319
H	2.855696	-1.145672	-0.662025
O	-2.073007	-3.861060	-1.271584
H	-2.200075	-3.636216	-0.326517
H	-2.835329	-3.474474	-1.713766
O	0.560929	-2.092290	1.203542
H	0.293337	-1.304086	1.724284
H	0.247961	-1.911944	0.289207
O	-2.610509	0.882964	1.365443
H	-1.873581	0.476162	1.861447
H	-2.276351	1.780617	1.187004
O	-1.147790	3.239788	0.718519
H	-0.919780	3.029646	-0.215915
H	-1.461688	4.149433	0.713998
O	-2.154886	0.206219	-1.293224
H	-2.353051	0.360365	-0.345368
H	-1.639053	0.993560	-1.556008
O	-2.205836	-3.022451	1.380279
H	-1.256085	-2.823452	1.449707
H	-2.606601	-2.153815	1.268891
O	2.853087	1.568102	0.492458
H	3.736696	1.916451	0.648944
H	2.954505	0.581543	0.482404
O	-0.303854	0.032178	2.667437
H	0.199907	0.885152	2.580388
H	1.142353	-1.313720	-2.100202
H	-0.368767	-0.142349	3.611451
H	2.303075	-1.492684	-3.122304

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	H42	0.961988
O1	H40	0.985495
H2	O10	0.978085
H3	O12	0.993460
O4	H5	0.979403
O4	H8	0.977364
O6	H7	0.962176
O6	H9	0.996244
O10	H11	0.977014
O12	H13	0.980494
O14	H16	0.974874
O14	H15	0.975931
O17	H18	0.979721
O17	H19	0.962345
O20	H22	0.983098
O20	H21	0.981857
O23	H24	0.977021
O23	H25	0.974312
O26	H28	0.962292
O26	H27	0.984538
O29	H31	0.977264
O29	H30	0.980541
O32	H33	0.972855
O32	H34	0.963093
O35	H36	0.962601
O35	H37	0.991809
O38	H39	0.994443
O38	H41	0.962204

Solvation input


CPCM Dielectric	-0.09414107Eh
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	-1068.05299249	Eh
Nuclear Repulsion	1292.23536439	Eh
Electronic Energy	-2360.28835688	Eh
One Electron Energy	-4049.52379116	Eh
Two Electron Energy	1689.23543428	Eh
Potential Energy	-2129.33388663	Eh
Kinetic Energy	1061.28089413	Eh
Virial Ratio	2.00638106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06319	0.16279	0.22598
y	2.56980	0.27962	2.84942
z	-1.09595	-0.12520	-1.22115
μ [Debye]			7.90065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05299249	Eh
Dispersion correction	-0.01853749	Eh
Final Single Point Energy	-1067.93606156	Eh
CPCM Dielectric	-0.09414107	Eh
Nuclear Repulsion	1292.23536439	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.031641	-0.981797	-2.348965
H	2.313342	1.819998	-1.221574
H	-1.009955	-0.989102	-1.339503
O	0.946033	2.341556	2.311162
H	1.656913	2.098398	1.683014
O	-0.577924	2.434995	-1.798934
H	-0.818179	3.037967	-2.509447
H	0.260020	2.766625	1.759841
H	0.377779	2.196957	-1.947724
O	1.959470	1.787468	-2.132844
H	1.972409	0.833719	-2.344952
O	-0.338692	-1.720439	-1.370744
H	-0.866827	-2.540937	-1.469512
O	3.064885	-1.093293	0.284706
H	2.274415	-1.471387	0.714467
H	2.850507	-1.143624	-0.664953
O	-2.065170	-3.871112	-1.269250
H	-2.192814	-3.647051	-0.324273
H	-2.828236	-3.485854	-1.709945
O	0.559782	-2.092593	1.203445
H	0.291596	-1.306198	1.725852
H	0.242219	-1.913172	0.290421
O	-2.613692	0.892591	1.363770
H	-1.878355	0.482857	1.859263
H	-2.278463	1.788118	1.184844
O	-1.139228	3.244330	0.717137
H	-0.911576	3.031281	-0.216271
H	-1.450778	4.154206	0.711456
O	-2.156963	0.211834	-1.289688
H	-2.355072	0.365299	-0.342156
H	-1.638921	0.997594	-1.552874
O	-2.198245	-3.032292	1.381801
H	-1.248973	-2.831416	1.448491
H	-2.603646	-2.165698	1.270295
O	2.854410	1.569473	0.492540
H	3.737919	1.917693	0.649994
H	2.954702	0.582658	0.481547
O	-0.312367	0.032826	2.664387
H	0.196206	0.883429	2.577607
H	1.136531	-1.310316	-2.098561
H	-0.377259	-0.142317	3.608609
H	2.297888	-1.489692	-3.121448

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	H42	0.962068
O1	H40	0.985824
H2	O10	0.978109
H3	O12	0.993189
O4	H5	0.979309
O4	H8	0.977370
O6	H7	0.962355
O6	H9	0.996077
O10	H11	0.977136
O12	H13	0.980764
O14	H16	0.974856
O14	H15	0.975957
O17	H18	0.979529
O17	H19	0.961720
O20	H22	0.983184
O20	H21	0.981453
O23	H24	0.976788
O23	H25	0.972811
O26	H28	0.961754
O26	H27	0.984107
O29	H31	0.977268
O29	H30	0.980110
O32	H33	0.972582
O32	H34	0.963208
O35	H36	0.962620
O35	H37	0.991959
O38	H39	0.994838
O38	H41	0.962518

Solvation input


CPCM Dielectric	-0.09404949Eh
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	-1068.05320335	Eh
Nuclear Repulsion	1292.23548812	Eh
Electronic Energy	-2360.28869147	Eh
One Electron Energy	-4049.53616157	Eh
Two Electron Energy	1689.24747010	Eh
Potential Energy	-2129.34511681	Eh
Kinetic Energy	1061.29191346	Eh
Virial Ratio	2.00637081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06285	0.16442	0.22727
y	2.55780	0.27766	2.83545
z	-1.09417	-0.12693	-1.22110
μ [Debye]			7.86831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05320335	Eh
Dispersion correction	-0.01853368	Eh
Final Single Point Energy	-1067.93619119	Eh
CPCM Dielectric	-0.09404949	Eh
Nuclear Repulsion	1292.23548812	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.018986	-0.974985	-2.348591
H	2.320376	1.826078	-1.223034
H	-1.021567	-0.986063	-1.331547
O	0.944015	2.330339	2.310065
H	1.657991	2.090026	1.684285
O	-0.570095	2.438189	-1.799094
H	-0.810516	3.041481	-2.509389
H	0.261094	2.760207	1.758155
H	0.385318	2.199935	-1.949234
O	1.967064	1.793062	-2.134436
H	1.975085	0.839165	-2.346493
O	-0.350381	-1.716906	-1.369309
H	-0.873444	-2.540665	-1.468955
O	3.056645	-1.091329	0.278524
H	2.268592	-1.468958	0.712907
H	2.839479	-1.139935	-0.670706
O	-2.044707	-3.888141	-1.265666
H	-2.175206	-3.670380	-0.319570
H	-2.821196	-3.520702	-1.701373
O	0.554726	-2.094556	1.202861
H	0.284485	-1.308996	1.724846
H	0.240405	-1.914185	0.288873
O	-2.620205	0.909802	1.360459
H	-1.888084	0.497934	1.858886
H	-2.285066	1.804635	1.183883
O	-1.123927	3.253493	0.714285
H	-0.897578	3.037205	-0.218490
H	-1.420280	4.168959	0.709739
O	-2.159870	0.222304	-1.285079
H	-2.363187	0.379926	-0.339301
H	-1.638292	1.005071	-1.549850
O	-2.184865	-3.053301	1.384246
H	-1.236069	-2.850468	1.452313
H	-2.594619	-2.188677	1.273068
O	2.857277	1.571957	0.492305
H	3.740949	1.918066	0.653667
H	2.954001	0.584740	0.479459
O	-0.327509	0.031556	2.657745
H	0.185126	0.880743	2.574218
H	1.124123	-1.303298	-2.096430
H	-0.397690	-0.143987	3.601800
H	2.286577	-1.485703	-3.118826

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	H42	0.962133
O1	H40	0.985979
H2	O10	0.978046
H3	O12	0.993000
O4	H5	0.979343
O4	H8	0.977636
O6	H7	0.962436
O6	H9	0.996053
O10	H11	0.977216
O12	H13	0.980869
O14	H16	0.974967
O14	H15	0.975869
O17	H18	0.979565
O17	H19	0.963217
O20	H22	0.983212
O20	H21	0.981123
O23	H24	0.976763
O23	H25	0.971712
O26	H28	0.962249
O26	H27	0.983912
O29	H31	0.977175
O29	H30	0.980142
O32	H33	0.972619
O32	H34	0.963241
O35	H36	0.962655
O35	H37	0.992027
O38	H39	0.995435
O38	H41	0.962798

Solvation input


CPCM Dielectric	-0.09381516Eh
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	-1068.05328992	Eh
Nuclear Repulsion	1292.20312050	Eh
Electronic Energy	-2360.25641042	Eh
One Electron Energy	-4049.51561527	Eh
Two Electron Energy	1689.25920485	Eh
Potential Energy	-2129.34186702	Eh
Kinetic Energy	1061.28857710	Eh
Virial Ratio	2.00637406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05535	0.16633	0.22168
y	2.53802	0.27275	2.81077
z	-1.06853	-0.12849	-1.19702
μ [Debye]			7.78572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05328992	Eh
Dispersion correction	-0.01852355	Eh
Final Single Point Energy	-1067.9361188	Eh
CPCM Dielectric	-0.09381516	Eh
Nuclear Repulsion	1292.2031205	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.013596	-0.972312	-2.349207
H	2.323372	1.827795	-1.224064
H	-1.026740	-0.985109	-1.332038
O	0.942553	2.325780	2.310506
H	1.658015	2.087236	1.685647
O	-0.566877	2.439935	-1.799645
H	-0.807630	3.043560	-2.509454
H	0.261795	2.758911	1.758065
H	0.388940	2.202730	-1.949690
O	1.970503	1.795447	-2.135589
H	1.975395	0.841346	-2.346696
O	-0.354729	-1.715209	-1.368466
H	-0.875766	-2.540327	-1.466950
O	3.054794	-1.090607	0.275432
H	2.267942	-1.468345	0.711616
H	2.834335	-1.137976	-0.673193
O	-2.036965	-3.896555	-1.264246
H	-2.166283	-3.680567	-0.317403
H	-2.818236	-3.535837	-1.697046
O	0.554587	-2.094246	1.202640
H	0.281392	-1.310220	1.725621
H	0.237111	-1.914223	0.289833
O	-2.624134	0.917182	1.359780
H	-1.892657	0.502493	1.857213
H	-2.286448	1.811588	1.183726
O	-1.117835	3.258999	0.713399
H	-0.893546	3.040683	-0.219692
H	-1.405400	4.177611	0.709017
O	-2.162059	0.227124	-1.284454
H	-2.365455	0.387088	-0.338768
H	-1.636749	1.007131	-1.549839
O	-2.178999	-3.064325	1.386624
H	-1.231111	-2.855543	1.452358
H	-2.593868	-2.202271	1.275220
O	2.858018	1.572517	0.492518
H	3.741783	1.917205	0.656338
H	2.953458	0.585353	0.477969
O	-0.334164	0.030665	2.656176
H	0.182382	0.877757	2.572824
H	1.118731	-1.300046	-2.096937
H	-0.406601	-0.143869	3.600109
H	2.281774	-1.484893	-3.117959

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	H42	0.962101
O1	H40	0.985816
H2	O10	0.977978
H3	O12	0.992961
O4	H5	0.979407
O4	H8	0.977868
O6	H7	0.962369
O6	H9	0.996176
O10	H11	0.977189
O12	H13	0.980815
O14	H16	0.975057
O14	H15	0.975745
O17	H18	0.979738
O17	H19	0.963233
O20	H22	0.983065
O20	H21	0.981245
O23	H24	0.976967
O23	H25	0.972105
O26	H28	0.962580
O26	H27	0.984188
O29	H31	0.977134
O29	H30	0.980449
O32	H33	0.972832
O32	H34	0.963153
O35	H36	0.962646
O35	H37	0.991874
O38	H39	0.995657
O38	H41	0.962662

Solvation input


CPCM Dielectric	-0.09388246Eh
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	-1068.05330765	Eh
Nuclear Repulsion	1291.90219192	Eh
Electronic Energy	-2359.95549957	Eh
One Electron Energy	-4048.91521792	Eh
Two Electron Energy	1688.95971836	Eh
Potential Energy	-2129.33736005	Eh
Kinetic Energy	1061.28405240	Eh
Virial Ratio	2.00637836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05274	0.16691	0.21965
y	2.53077	0.27077	2.80155
z	-1.06135	-0.12890	-1.19025
μ [Debye]			7.75711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05330765	Eh
Dispersion correction	-0.01851242	Eh
Final Single Point Energy	-1067.93614054	Eh
CPCM Dielectric	-0.09388246	Eh
Nuclear Repulsion	1291.90219192	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.015594	-0.972927	-2.350799
H	2.322303	1.826354	-1.224802
H	-1.026127	-0.985439	-1.335918
O	0.942702	2.328557	2.313085
H	1.656988	2.088920	1.687488
O	-0.567617	2.442271	-1.800353
H	-0.807916	3.046055	-2.510014
H	0.262215	2.761981	1.760615
H	0.387824	2.203327	-1.950580
O	1.969593	1.795157	-2.136337
H	1.975512	0.841154	-2.347083
O	-0.353842	-1.715218	-1.369299
H	-0.875644	-2.539519	-1.466864
O	3.057602	-1.092844	0.275020
H	2.269964	-1.470303	0.709877
H	2.836072	-1.139736	-0.673374
O	-2.039730	-3.898792	-1.263483
H	-2.167194	-3.681971	-0.316460
H	-2.817880	-3.534535	-1.696042
O	0.556928	-2.092966	1.203828
H	0.283445	-1.309045	1.727171
H	0.238300	-1.912332	0.291954
O	-2.623127	0.915216	1.358110
H	-1.892664	0.500384	1.857043
H	-2.284284	1.810652	1.184097
O	-1.119061	3.261903	0.714093
H	-0.894458	3.043839	-0.219316
H	-1.408743	4.179162	0.708402
O	-2.163299	0.228412	-1.289630
H	-2.365082	0.387368	-0.343222
H	-1.637505	1.008482	-1.553406
O	-2.182181	-3.067560	1.388173
H	-1.234947	-2.855506	1.453472
H	-2.598525	-2.206303	1.277325
O	2.856625	1.570605	0.493003
H	3.740285	1.915375	0.656637
H	2.953302	0.583965	0.477779
O	-0.331398	0.030450	2.660122
H	0.182989	0.878359	2.576570
H	1.120964	-1.300747	-2.099647
H	-0.403474	-0.143631	3.603851
H	2.283662	-1.484932	-3.119816

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	H42	0.961975
O1	H40	0.985346
H2	O10	0.977892
H3	O12	0.992804
O4	H5	0.979286
O4	H8	0.977825
O6	H7	0.962246
O6	H9	0.996258
O10	H11	0.977021
O12	H13	0.980443
O14	H16	0.975052
O14	H15	0.975679
O17	H18	0.979853
O17	H19	0.961929
O20	H22	0.982683
O20	H21	0.981434
O23	H24	0.977034
O23	H25	0.973088
O26	H28	0.961931
O26	H27	0.984505
O29	H31	0.977009
O29	H30	0.980649
O32	H33	0.972874
O32	H34	0.963013
O35	H36	0.962547
O35	H37	0.991482
O38	H39	0.995251
O38	H41	0.962353

Solvation input


CPCM Dielectric	-0.09400700Eh
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	-1068.05311324	Eh
Nuclear Repulsion	1291.22702601	Eh
Electronic Energy	-2359.28013925	Eh
One Electron Energy	-4047.55224379	Eh
Two Electron Energy	1688.27210454	Eh
Potential Energy	-2129.34015788	Eh
Kinetic Energy	1061.28704464	Eh
Virial Ratio	2.00637534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05144	0.16598	0.21742
y	2.53608	0.27069	2.80677
z	-1.06153	-0.12658	-1.18811
μ [Debye]			7.76678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05311324	Eh
Dispersion correction	-0.01849152	Eh
Final Single Point Energy	-1067.93615641	Eh
CPCM Dielectric	-0.094007	Eh
Nuclear Repulsion	1291.22702601	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF312_orca
O	2.015594	-0.972927	-2.350799
H	2.322303	1.826354	-1.224802
H	-1.026127	-0.985439	-1.335918
O	0.942702	2.328557	2.313085
H	1.656988	2.088920	1.687488
O	-0.567617	2.442271	-1.800353
H	-0.807916	3.046055	-2.510014
H	0.262215	2.761981	1.760615
H	0.387824	2.203327	-1.950580
O	1.969593	1.795157	-2.136337
H	1.975512	0.841154	-2.347083
O	-0.353842	-1.715218	-1.369299
H	-0.875644	-2.539519	-1.466864
O	3.057602	-1.092844	0.275020
H	2.269964	-1.470303	0.709877
H	2.836072	-1.139736	-0.673374
O	-2.039730	-3.898792	-1.263483
H	-2.167194	-3.681971	-0.316460
H	-2.817880	-3.534535	-1.696042
O	0.556928	-2.092966	1.203828
H	0.283445	-1.309045	1.727171
H	0.238300	-1.912332	0.291954
O	-2.623127	0.915216	1.358110
H	-1.892664	0.500384	1.857043
H	-2.284284	1.810652	1.184097
O	-1.119061	3.261903	0.714093
H	-0.894458	3.043839	-0.219316
H	-1.408743	4.179162	0.708402
O	-2.163299	0.228412	-1.289630
H	-2.365082	0.387368	-0.343222
H	-1.637505	1.008482	-1.553406
O	-2.182181	-3.067560	1.388173
H	-1.234947	-2.855506	1.453472
H	-2.598525	-2.206303	1.277325
O	2.856625	1.570605	0.493003
H	3.740285	1.915375	0.656637
H	2.953302	0.583965	0.477779
O	-0.331398	0.030450	2.660122
H	0.182989	0.878359	2.576570
H	1.120964	-1.300747	-2.099647
H	-0.403474	-0.143631	3.603851
H	2.283662	-1.484932	-3.119816

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	H42	0.961975
O1	H40	0.985346
H2	O10	0.977892
H3	O12	0.992804
O4	H5	0.979286
O4	H8	0.977825
O6	H7	0.962246
O6	H9	0.996258
O10	H11	0.977021
O12	H13	0.980443
O14	H16	0.975052
O14	H15	0.975679
O17	H18	0.979853
O17	H19	0.961929
O20	H22	0.982683
O20	H21	0.981434
O23	H24	0.977034
O23	H25	0.973088
O26	H28	0.961931
O26	H27	0.984505
O29	H31	0.977009
O29	H30	0.980649
O32	H33	0.972874
O32	H34	0.963013
O35	H36	0.962547
O35	H37	0.991482
O38	H39	0.995251
O38	H41	0.962353

Solvation input


CPCM Dielectric	-0.09400703Eh
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	-1068.05310507	Eh
Nuclear Repulsion	1291.22702601	Eh
Electronic Energy	-2359.28013107	Eh
One Electron Energy	-4047.55183261	Eh
Two Electron Energy	1688.27170154	Eh
Potential Energy	-2129.33952693	Eh
Kinetic Energy	1061.28642187	Eh
Virial Ratio	2.00637593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05144	0.16586	0.21730
y	2.53608	0.27062	2.80670
z	-1.06153	-0.12663	-1.18816
μ [Debye]			7.76664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05310507	Eh
Dispersion correction	-0.01849152	Eh
Final Single Point Energy	-1067.93614823	Eh
CPCM Dielectric	-0.09400703	Eh
Nuclear Repulsion	1291.22702601	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF312_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496943
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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