/9H2O/9Agua-solo/water CONF149

Title:	/9H2O/9Agua-solo/water CONF149_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497154
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.268118	1.356596	1.682338
H	0.641169	1.069004	1.495421
H	-0.600660	1.691605	0.827929
H	-3.119228	-0.100792	-0.244363
H	-1.010005	-1.540348	0.817952
H	0.110173	2.087576	-1.932739
O	-0.678300	-1.690374	-1.018669
H	0.193301	-1.263250	-1.229471
O	-1.225299	2.169797	-0.810352
H	-1.754024	2.973217	-0.838034
H	-0.681971	-2.534019	-1.481374
H	-1.849745	1.420657	-0.970978
O	-1.134316	-1.289065	1.751034
H	-0.930956	-0.329187	1.764600
O	-2.782541	0.012234	-1.139790
H	-2.052639	-0.644323	-1.196801
O	0.891048	1.952790	-2.513474
H	0.522894	1.743314	-3.378473
O	1.655362	-0.502573	-1.500459
H	1.949504	-0.297232	-0.591731
H	1.421362	0.368573	-1.890091
O	2.244724	0.093218	1.140321
H	2.018754	-0.687789	1.697606
H	3.101101	0.402212	1.451712
O	1.365893	-2.004126	2.612630
H	1.605953	-2.786088	2.107792
H	0.429597	-1.827029	2.365090

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	H3	0.976130
O1	H2	0.971828
H4	O15	0.963287
H5	O13	0.974289
H6	O17	0.982439
O7	H11	0.962209
O7	H8	0.993258
O9	H12	0.988405
O9	H10	0.962185
O13	H14	0.981277
O15	H16	0.983399
O17	H18	0.963141
O19	H20	0.976970
O19	H21	0.982581
O22	H24	0.962197
O22	H23	0.985698
O25	H26	0.961226
O25	H27	0.984525

Solvation input


CPCM Dielectric	-0.07269935Eh
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	-686.59228871	Eh
Nuclear Repulsion	605.27895016	Eh
Electronic Energy	-1291.87123887	Eh
One Electron Energy	-2152.79247536	Eh
Two Electron Energy	860.92123650	Eh
Potential Energy	-1368.86424262	Eh
Kinetic Energy	682.27195392	Eh
Virial Ratio	2.00633228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11847	-0.06323	-0.18170
y	-0.37530	0.07656	-0.29874
z	-1.35934	-0.21729	-1.57663
μ [Debye]			4.10484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59228871	Eh
Dispersion correction	-0.01048007	Eh
Final Single Point Energy	-686.52342197	Eh
CPCM Dielectric	-0.07269935	Eh
Nuclear Repulsion	605.27895016	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.269206	1.355089	1.684789
H	0.642714	1.071421	1.502052
H	-0.599584	1.691777	0.830362
H	-3.127724	-0.095685	-0.254354
H	-1.010365	-1.537493	0.816911
H	0.108634	2.085596	-1.934915
O	-0.675348	-1.692988	-1.016696
H	0.195470	-1.263607	-1.228054
O	-1.222723	2.171029	-0.806905
H	-1.753209	2.973436	-0.836664
H	-0.679273	-2.536034	-1.480083
H	-1.847054	1.421645	-0.971719
O	-1.131394	-1.289276	1.750904
H	-0.928497	-0.329908	1.762756
O	-2.777143	0.014457	-1.144922
H	-2.050601	-0.646374	-1.190558
O	0.888580	1.947480	-2.513725
H	0.517589	1.742003	-3.377078
O	1.655304	-0.502860	-1.498644
H	1.950816	-0.296593	-0.590351
H	1.415202	0.366396	-1.885355
O	2.242957	0.096851	1.140574
H	2.020508	-0.688445	1.693682
H	3.100658	0.403900	1.449637
O	1.365774	-2.002354	2.607394
H	1.602804	-2.787859	2.104890
H	0.428153	-1.827006	2.363715

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	H3	0.975989
O1	H2	0.972347
H4	O15	0.963405
H5	O13	0.973962
H6	O17	0.981026
O7	H11	0.962013
O7	H8	0.993662
O9	H12	0.989206
O9	H10	0.962371
O13	H14	0.980660
O15	H16	0.983180
O17	H18	0.961891
O19	H20	0.977174
O19	H21	0.981224
O22	H24	0.962003
O22	H23	0.985952
O25	H26	0.962139
O25	H27	0.984510

Solvation input


CPCM Dielectric	-0.07267062Eh
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	-686.59246176	Eh
Nuclear Repulsion	605.57710737	Eh
Electronic Energy	-1292.16956912	Eh
One Electron Energy	-2153.40559532	Eh
Two Electron Energy	861.23602619	Eh
Potential Energy	-1368.87524598	Eh
Kinetic Energy	682.28278422	Eh
Virial Ratio	2.00631656

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13931	-0.06331	-0.20262
y	-0.37264	0.07684	-0.29580
z	-1.35730	-0.21902	-1.57632
μ [Debye]			4.10902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59246176	Eh
Dispersion correction	-0.01048623	Eh
Final Single Point Energy	-686.52352068	Eh
CPCM Dielectric	-0.07267062	Eh
Nuclear Repulsion	605.57710737	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.267589	1.355087	1.690571
H	0.644202	1.070792	1.506270
H	-0.601342	1.691695	0.837453
H	-3.129981	-0.092815	-0.266318
H	-1.004603	-1.533651	0.815931
H	0.107292	2.081795	-1.935838
O	-0.673792	-1.694924	-1.014202
H	0.200108	-1.268466	-1.221644
O	-1.220125	2.171572	-0.800853
H	-1.752184	2.973112	-0.832563
H	-0.678985	-2.539605	-1.474311
H	-1.845479	1.422521	-0.969400
O	-1.129565	-1.288059	1.750045
H	-0.923713	-0.329435	1.761590
O	-2.772701	0.018744	-1.153871
H	-2.042059	-0.637711	-1.194794
O	0.883971	1.939470	-2.516099
H	0.505520	1.733493	-3.375281
O	1.653326	-0.504740	-1.493785
H	1.950314	-0.295507	-0.586344
H	1.411128	0.362551	-1.881132
O	2.241302	0.100476	1.140532
H	2.017736	-0.682550	1.697250
H	3.099818	0.406986	1.447500
O	1.363968	-2.002479	2.598786
H	1.599807	-2.788283	2.095044
H	0.426688	-1.825471	2.353133

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	H3	0.975964
O1	H2	0.972704
H4	O15	0.963247
H5	O13	0.973910
H6	O17	0.979893
O7	H11	0.961880
O7	H8	0.994284
O9	H12	0.990229
O9	H10	0.962579
O13	H14	0.980545
O15	H16	0.983080
O17	H18	0.961169
O19	H20	0.977461
O19	H21	0.980251
O22	H24	0.961887
O22	H23	0.986431
O25	H26	0.962738
O25	H27	0.984973

Solvation input


CPCM Dielectric	-0.07281154Eh
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	-686.59262507	Eh
Nuclear Repulsion	605.98153280	Eh
Electronic Energy	-1292.57415787	Eh
One Electron Energy	-2154.19645425	Eh
Two Electron Energy	861.62229638	Eh
Potential Energy	-1368.87873173	Eh
Kinetic Energy	682.28610666	Eh
Virial Ratio	2.00631190

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14427	-0.06210	-0.20636
y	-0.36694	0.07681	-0.29013
z	-1.35317	-0.22156	-1.57473
μ [Debye]			4.10367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59262507	Eh
Dispersion correction	-0.01050202	Eh
Final Single Point Energy	-686.52355193	Eh
CPCM Dielectric	-0.07281154	Eh
Nuclear Repulsion	605.9815328	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.267804	1.354649	1.694409
H	0.644989	1.071987	1.512322
H	-0.599843	1.692559	0.841153
H	-3.132769	-0.088870	-0.276146
H	-1.004179	-1.531867	0.814670
H	0.106644	2.079447	-1.935271
O	-0.672033	-1.695962	-1.010787
H	0.200840	-1.267568	-1.220055
O	-1.218486	2.172792	-0.796244
H	-1.752117	2.973291	-0.828891
H	-0.676975	-2.541201	-1.469898
H	-1.842880	1.423287	-0.967875
O	-1.126839	-1.288079	1.749857
H	-0.923057	-0.328702	1.761517
O	-2.767547	0.022094	-1.160585
H	-2.040307	-0.638393	-1.197282
O	0.880832	1.933947	-2.518181
H	0.497420	1.726371	-3.375116
O	1.653005	-0.506969	-1.489354
H	1.948903	-0.294383	-0.582136
H	1.410226	0.358925	-1.879869
O	2.238983	0.105357	1.142138
H	2.017890	-0.683470	1.692170
H	3.098912	0.409065	1.448105
O	1.364783	-2.002044	2.592343
H	1.597848	-2.787991	2.087697
H	0.426634	-1.823671	2.348998

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	H3	0.975950
O1	H2	0.972751
H4	O15	0.963293
H5	O13	0.974193
H6	O17	0.979960
O7	H11	0.961892
O7	H8	0.994596
O9	H12	0.990496
O9	H10	0.962614
O13	H14	0.980850
O15	H16	0.983091
O17	H18	0.961473
O19	H20	0.977647
O19	H21	0.980416
O22	H24	0.961942
O22	H23	0.986745
O25	H26	0.962652
O25	H27	0.985473

Solvation input


CPCM Dielectric	-0.07281777Eh
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	-686.59275305	Eh
Nuclear Repulsion	606.26168818	Eh
Electronic Energy	-1292.85444123	Eh
One Electron Energy	-2154.76343799	Eh
Two Electron Energy	861.90899676	Eh
Potential Energy	-1368.87787692	Eh
Kinetic Energy	682.28512387	Eh
Virial Ratio	2.00631353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15949	-0.06216	-0.22165
y	-0.36853	0.07715	-0.29138
z	-1.35933	-0.22423	-1.58356
μ [Debye]			4.13126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59275305	Eh
Dispersion correction	-0.01051073	Eh
Final Single Point Energy	-686.52358081	Eh
CPCM Dielectric	-0.07281777	Eh
Nuclear Repulsion	606.26168818	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.267169	1.353900	1.703565
H	0.646922	1.075301	1.521735
H	-0.598379	1.694505	0.850994
H	-3.141901	-0.082574	-0.300853
H	-1.004290	-1.527764	0.810377
H	0.105989	2.076396	-1.931461
O	-0.669138	-1.695801	-1.004484
H	0.207006	-1.271831	-1.211892
O	-1.214662	2.176113	-0.784803
H	-1.750550	2.974933	-0.819746
H	-0.675639	-2.543971	-1.458396
H	-1.835137	1.425427	-0.966235
O	-1.123012	-1.287909	1.748029
H	-0.921012	-0.327385	1.764902
O	-2.756098	0.029784	-1.176841
H	-2.035310	-0.638449	-1.202311
O	0.872613	1.921262	-2.523642
H	0.477467	1.709530	-3.375445
O	1.653524	-0.512176	-1.481363
H	1.948091	-0.294255	-0.574569
H	1.405855	0.351289	-1.876590
O	2.235546	0.113571	1.144365
H	2.016754	-0.679365	1.689996
H	3.097335	0.415186	1.447671
O	1.366023	-2.002175	2.577029
H	1.596738	-2.785857	2.068827
H	0.425538	-1.823082	2.338889

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	H3	0.976007
O1	H2	0.972750
H4	O15	0.963755
H5	O13	0.975098
H6	O17	0.981049
O7	H11	0.962014
O7	H8	0.995187
O9	H12	0.990675
O9	H10	0.962554
O13	H14	0.981680
O15	H16	0.983219
O17	H18	0.962569
O19	H20	0.978026
O19	H21	0.981385
O22	H24	0.962105
O22	H23	0.987082
O25	H26	0.962110
O25	H27	0.986558

Solvation input


CPCM Dielectric	-0.07277138Eh
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	-686.59299634	Eh
Nuclear Repulsion	606.80406232	Eh
Electronic Energy	-1293.39705866	Eh
One Electron Energy	-2155.87015211	Eh
Two Electron Energy	862.47309345	Eh
Potential Energy	-1368.87367711	Eh
Kinetic Energy	682.28068077	Eh
Virial Ratio	2.00632044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19126	-0.06277	-0.25403
y	-0.37049	0.07851	-0.29198
z	-1.35493	-0.22978	-1.58470
μ [Debye]			4.14638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59299634	Eh
Dispersion correction	-0.01052665	Eh
Final Single Point Energy	-686.52362812	Eh
CPCM Dielectric	-0.07277138	Eh
Nuclear Repulsion	606.80406232	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.268878	1.354646	1.722740
H	0.647338	1.080920	1.542815
H	-0.596977	1.698329	0.869977
H	-3.160010	-0.074803	-0.350864
H	-1.002594	-1.521956	0.805786
H	0.102480	2.067814	-1.926117
O	-0.665674	-1.696935	-0.989799
H	0.212400	-1.275084	-1.199337
O	-1.205269	2.181876	-0.764606
H	-1.743077	2.979197	-0.803069
H	-0.672035	-2.550341	-1.434049
H	-1.820596	1.429627	-0.959534
O	-1.117530	-1.285796	1.745918
H	-0.918305	-0.324188	1.769264
O	-2.735951	0.042820	-1.209699
H	-2.019732	-0.631466	-1.212810
O	0.854976	1.896229	-2.533484
H	0.439970	1.674010	-3.374074
O	1.653937	-0.520571	-1.466025
H	1.946075	-0.288769	-0.561098
H	1.400453	0.336383	-1.873754
O	2.228998	0.130958	1.151123
H	2.015559	-0.675206	1.681376
H	3.096262	0.423432	1.448416
O	1.369040	-2.003897	2.549197
H	1.596190	-2.782071	2.031406
H	0.426121	-1.820550	2.318161

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	H3	0.976203
O1	H2	0.973011
H4	O15	0.965017
H5	O13	0.976130
H6	O17	0.982134
O7	H11	0.962133
O7	H8	0.996433
O9	H12	0.991213
O9	H10	0.962516
O13	H14	0.982306
O15	H16	0.983687
O17	H18	0.963433
O19	H20	0.978759
O19	H21	0.982277
O22	H24	0.962326
O22	H23	0.988243
O25	H26	0.961904
O25	H27	0.987973

Solvation input


CPCM Dielectric	-0.07297352Eh
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	-686.59335539	Eh
Nuclear Repulsion	607.72251422	Eh
Electronic Energy	-1294.31586962	Eh
One Electron Energy	-2157.72245958	Eh
Two Electron Energy	863.40658997	Eh
Potential Energy	-1368.86578008	Eh
Kinetic Energy	682.27242469	Eh
Virial Ratio	2.00633315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23121	-0.06377	-0.29498
y	-0.37738	0.07912	-0.29826
z	-1.36360	-0.24027	-1.60387
μ [Debye]			4.21385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59335539	Eh
Dispersion correction	-0.01055712	Eh
Final Single Point Energy	-686.52367115	Eh
CPCM Dielectric	-0.07297352	Eh
Nuclear Repulsion	607.72251422	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.269536	1.355662	1.719639
H	0.645926	1.079997	1.539240
H	-0.597859	1.697810	0.866350
H	-3.153234	-0.077646	-0.339693
H	-1.003820	-1.523634	0.807714
H	0.099673	2.066347	-1.929259
O	-0.667902	-1.695983	-0.992852
H	0.209658	-1.273755	-1.201968
O	-1.206644	2.180327	-0.769225
H	-1.742175	2.979184	-0.806449
H	-0.673393	-2.548542	-1.438569
H	-1.823764	1.429253	-0.960846
O	-1.119802	-1.285688	1.746868
H	-0.920075	-0.324593	1.768818
O	-2.741366	0.039191	-1.202690
H	-2.023239	-0.632349	-1.212826
O	0.857384	1.901944	-2.530526
H	0.451389	1.680906	-3.374694
O	1.653919	-0.518039	-1.470499
H	1.946683	-0.291091	-0.564965
H	1.403237	0.341093	-1.874133
O	2.231122	0.127114	1.149834
H	2.015624	-0.675125	1.684159
H	3.096954	0.421550	1.448836
O	1.369140	-2.004540	2.555102
H	1.598233	-2.782556	2.037756
H	0.427024	-1.822232	2.322718

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	H3	0.976198
O1	H2	0.972937
H4	O15	0.963353
H5	O13	0.975746
H6	O17	0.981161
O7	H11	0.962055
O7	H8	0.996051
O9	H12	0.990792
O9	H10	0.962472
O13	H14	0.981874
O15	H16	0.983247
O17	H18	0.962450
O19	H20	0.978370
O19	H21	0.981769
O22	H24	0.962164
O22	H23	0.987689
O25	H26	0.961998
O25	H27	0.987330

Solvation input


CPCM Dielectric	-0.07296153Eh
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	-686.59325025	Eh
Nuclear Repulsion	607.47187571	Eh
Electronic Energy	-1294.06512597	Eh
One Electron Energy	-2157.20579638	Eh
Two Electron Energy	863.14067041	Eh
Potential Energy	-1368.87467103	Eh
Kinetic Energy	682.28142078	Eh
Virial Ratio	2.00631972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21291	-0.06379	-0.27670
y	-0.37902	0.07927	-0.29976
z	-1.36433	-0.23711	-1.60145
μ [Debye]			4.20055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59325025	Eh
Dispersion correction	-0.0105485	Eh
Final Single Point Energy	-686.52367994	Eh
CPCM Dielectric	-0.07296153	Eh
Nuclear Repulsion	607.47187571	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF149_orca
O	-0.269536	1.355662	1.719639
H	0.645926	1.079997	1.539240
H	-0.597859	1.697810	0.866350
H	-3.153234	-0.077646	-0.339693
H	-1.003820	-1.523634	0.807714
H	0.099673	2.066347	-1.929259
O	-0.667902	-1.695983	-0.992852
H	0.209658	-1.273755	-1.201968
O	-1.206644	2.180327	-0.769225
H	-1.742175	2.979184	-0.806449
H	-0.673393	-2.548542	-1.438569
H	-1.823764	1.429253	-0.960846
O	-1.119802	-1.285688	1.746868
H	-0.920075	-0.324593	1.768818
O	-2.741366	0.039191	-1.202690
H	-2.023239	-0.632349	-1.212826
O	0.857384	1.901944	-2.530526
H	0.451389	1.680906	-3.374694
O	1.653919	-0.518039	-1.470499
H	1.946683	-0.291091	-0.564965
H	1.403237	0.341093	-1.874133
O	2.231122	0.127114	1.149834
H	2.015624	-0.675125	1.684159
H	3.096954	0.421550	1.448836
O	1.369140	-2.004540	2.555102
H	1.598233	-2.782556	2.037756
H	0.427024	-1.822232	2.322718

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	H3	0.976198
O1	H2	0.972937
H4	O15	0.963353
H5	O13	0.975746
H6	O17	0.981161
O7	H11	0.962055
O7	H8	0.996051
O9	H12	0.990792
O9	H10	0.962472
O13	H14	0.981874
O15	H16	0.983247
O17	H18	0.962450
O19	H20	0.978370
O19	H21	0.981769
O22	H24	0.962164
O22	H23	0.987689
O25	H26	0.961998
O25	H27	0.987330

Solvation input


CPCM Dielectric	-0.07296193Eh
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	-686.59321903	Eh
Nuclear Repulsion	607.47187571	Eh
Electronic Energy	-1294.06509475	Eh
One Electron Energy	-2157.20394552	Eh
Two Electron Energy	863.13885078	Eh
Potential Energy	-1368.87243045	Eh
Kinetic Energy	682.27921142	Eh
Virial Ratio	2.00632294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21291	-0.06387	-0.27678
y	-0.37902	0.07926	-0.29976
z	-1.36433	-0.23711	-1.60145
μ [Debye]			4.20058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59321903	Eh
Dispersion correction	-0.0105485	Eh
Final Single Point Energy	-686.52364872	Eh
CPCM Dielectric	-0.07296193	Eh
Nuclear Repulsion	607.47187571	Eh

Report data

This HTML file

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