/7H2O/7H2O-solo/gas CONF12

Title:	/7H2O/7H2O-solo/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496181
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.323476	1.002292	-0.305778
H	-1.574108	1.612155	-0.359466
H	-2.386866	0.802150	0.645921
H	3.594694	-0.842791	0.243710
O	-1.901349	0.310249	2.398892
H	-1.029054	-0.080095	2.228117
O	-1.013872	-1.102772	-1.256159
H	-1.574008	-1.793596	-1.611696
H	-2.413290	-0.378508	2.825232
H	-1.605851	-0.346966	-1.007318
O	2.782424	-1.304111	0.024658
H	2.466746	-0.907888	-0.817481
O	1.562414	-0.054763	-2.075547
H	1.387219	0.808372	-1.681495
H	0.697403	-0.493699	-2.054867
O	0.397213	-0.701032	1.146249
H	-0.103181	-1.075342	0.398403
H	1.324065	-0.982289	0.972165
O	0.468471	1.834344	-0.020049
H	0.493679	1.000889	0.494030
H	0.762199	2.526112	0.575456

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	0.974580
O1	H2	0.967661
H4	O11	0.959470
O5	H6	0.970789
O5	H9	0.958246
O7	H10	0.991768
O7	H8	0.957808
O11	H12	0.982773
O13	H14	0.964869
O13	H15	0.970225
O16	H18	0.984106
O16	H17	0.974564
O19	H20	0.979571
O19	H21	0.958877

Total SCF energy

	Value	Units
Total Energy	-533.96668501	Eh
Nuclear Repulsion	394.57439619	Eh
Electronic Energy	-928.54108120	Eh
One Electron Energy	-1522.13592735	Eh
Two Electron Energy	593.59484614	Eh
Potential Energy	-1064.69924865	Eh
Kinetic Energy	530.73256363	Eh
Virial Ratio	2.00609369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07990	-0.06903	0.01087
y	-0.09981	0.00110	-0.09871
z	0.85415	-0.10841	0.74574
μ [Debye]			1.91224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96668501	Eh
Dispersion correction	-0.00774124	Eh
Final Single Point Energy	-533.91390881	Eh
Nuclear Repulsion	394.57439619	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.325121	1.001803	-0.307715
H	-1.576728	1.612742	-0.361152
H	-2.383966	0.799119	0.643985
H	3.595643	-0.843022	0.241598
O	-1.898333	0.308096	2.399139
H	-1.026184	-0.081253	2.226891
O	-1.016090	-1.100604	-1.255326
H	-1.575450	-1.793906	-1.608163
H	-2.410676	-0.381353	2.823436
H	-1.608013	-0.343603	-1.008773
O	2.781263	-1.301327	0.030092
H	2.465551	-0.913206	-0.816133
O	1.563468	-0.051587	-2.070574
H	1.382333	0.810656	-1.676523
H	0.699474	-0.491787	-2.056628
O	0.396031	-0.699409	1.144291
H	-0.104017	-1.075621	0.397853
H	1.321936	-0.983189	0.973238
O	0.470440	1.831604	-0.022105
H	0.494687	1.002046	0.497201
H	0.765235	2.526513	0.568335

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	0.974821
O1	H2	0.967571
H4	O11	0.958120
O5	H6	0.970518
O5	H9	0.958052
O7	H10	0.992074
O7	H8	0.958147
O11	H12	0.983061
O13	H14	0.965168
O13	H15	0.969771
O16	H18	0.983407
O16	H17	0.974040
O19	H20	0.978996
O19	H21	0.958343

Total SCF energy

	Value	Units
Total Energy	-533.96677977	Eh
Nuclear Repulsion	394.77019414	Eh
Electronic Energy	-928.73697391	Eh
One Electron Energy	-1522.53365575	Eh
Two Electron Energy	593.79668184	Eh
Potential Energy	-1064.70655443	Eh
Kinetic Energy	530.73977466	Eh
Virial Ratio	2.00608020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08033	-0.06725	0.01308
y	-0.11072	0.00618	-0.10454
z	0.84032	-0.10467	0.73565
μ [Debye]			1.88895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96677977	Eh
Dispersion correction	-0.00774588	Eh
Final Single Point Energy	-533.91393311	Eh
Nuclear Repulsion	394.77019414	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.328879	1.000413	-0.311144
H	-1.582763	1.613901	-0.365007
H	-2.380381	0.795771	0.641016
H	3.597091	-0.852156	0.244356
O	-1.891520	0.302168	2.397562
H	-1.019160	-0.085394	2.223703
O	-1.022377	-1.097737	-1.255113
H	-1.581102	-1.795911	-1.600221
H	-2.404777	-0.388321	2.818419
H	-1.614215	-0.339981	-1.007672
O	2.778876	-1.301400	0.035480
H	2.463866	-0.907928	-0.808585
O	1.564583	-0.046363	-2.067012
H	1.377230	0.809972	-1.661288
H	0.702666	-0.488909	-2.059580
O	0.393138	-0.698334	1.143181
H	-0.103588	-1.069949	0.392964
H	1.320307	-0.976234	0.974112
O	0.466317	1.829746	-0.024500
H	0.500083	1.002640	0.497347
H	0.776104	2.526708	0.554932

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	0.975264
O1	H2	0.967449
H4	O11	0.956517
O5	H6	0.970280
O5	H9	0.957773
O7	H10	0.992821
O7	H8	0.958499
O11	H12	0.983106
O13	H14	0.965931
O13	H15	0.968919
O16	H18	0.982576
O16	H17	0.973478
O19	H20	0.978554
O19	H21	0.957844

Total SCF energy

	Value	Units
Total Energy	-533.96690771	Eh
Nuclear Repulsion	394.99358409	Eh
Electronic Energy	-928.96049180	Eh
One Electron Energy	-1522.96752368	Eh
Two Electron Energy	594.00703189	Eh
Potential Energy	-1064.71512114	Eh
Kinetic Energy	530.74821343	Eh
Virial Ratio	2.00606445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10911	-0.06997	0.03913
y	-0.11052	0.01209	-0.09843
z	0.83868	-0.10396	0.73472
μ [Debye]			1.88681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96690771	Eh
Dispersion correction	-0.00775464	Eh
Final Single Point Energy	-533.91395043	Eh
Nuclear Repulsion	394.99358409	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.330716	0.999451	-0.311197
H	-1.585895	1.614490	-0.366162
H	-2.381089	0.796342	0.641360
H	3.599111	-0.856817	0.246587
O	-1.888971	0.299335	2.395964
H	-1.016318	-0.087445	2.220415
O	-1.024516	-1.097389	-1.254229
H	-1.583317	-1.796985	-1.595839
H	-2.401830	-0.392283	2.815484
H	-1.616415	-0.339321	-1.006531
O	2.778086	-1.301480	0.036759
H	2.464886	-0.904666	-0.806256
O	1.565280	-0.043065	-2.064120
H	1.374277	0.810666	-1.654073
H	0.704307	-0.487612	-2.061280
O	0.393480	-0.696746	1.142320
H	-0.104731	-1.066879	0.391947
H	1.319757	-0.979030	0.975147
O	0.471014	1.829576	-0.029110
H	0.492165	1.004963	0.497725
H	0.782946	2.527590	0.548025

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	0.975272
O1	H2	0.967498
H4	O11	0.956993
O5	H6	0.970536
O5	H9	0.957787
O7	H10	0.993160
O7	H8	0.958327
O11	H12	0.982970
O13	H14	0.966166
O13	H15	0.968971
O16	H18	0.982660
O16	H17	0.973793
O19	H20	0.978769
O19	H21	0.957920

Total SCF energy

	Value	Units
Total Energy	-533.96698835	Eh
Nuclear Repulsion	395.06688231	Eh
Electronic Energy	-929.03387067	Eh
One Electron Energy	-1523.11622231	Eh
Two Electron Energy	594.08235165	Eh
Potential Energy	-1064.71312877	Eh
Kinetic Energy	530.74614042	Eh
Virial Ratio	2.00606853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10033	-0.06881	0.03152
y	-0.11349	0.01424	-0.09925
z	0.84383	-0.10381	0.74001
μ [Debye]			1.89950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96698835	Eh
Dispersion correction	-0.00775716	Eh
Final Single Point Energy	-533.91396626	Eh
Nuclear Repulsion	395.06688231	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.332428	0.998897	-0.309143
H	-1.589790	1.616464	-0.366112
H	-2.383426	0.797712	0.643634
H	3.600746	-0.858990	0.248005
O	-1.888465	0.297646	2.394228
H	-1.015655	-0.089273	2.217150
O	-1.025071	-1.098159	-1.252190
H	-1.584141	-1.797756	-1.592283
H	-2.400562	-0.395048	2.813228
H	-1.617153	-0.339615	-1.006293
O	2.777560	-1.301912	0.037586
H	2.466203	-0.906377	-0.806638
O	1.567215	-0.040954	-2.061073
H	1.373865	0.812488	-1.651900
H	0.706578	-0.486894	-2.061970
O	0.392859	-0.694696	1.140992
H	-0.106274	-1.067108	0.391568
H	1.318969	-0.981007	0.976038
O	0.467873	1.832256	-0.030476
H	0.493117	1.006228	0.494594
H	0.789499	2.528794	0.543979

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	0.975121
O1	H2	0.967546
H4	O11	0.958171
O5	H6	0.971010
O5	H9	0.957930
O7	H10	0.993184
O7	H8	0.957945
O11	H12	0.982907
O13	H14	0.966007
O13	H15	0.969309
O16	H18	0.983292
O16	H17	0.974403
O19	H20	0.979111
O19	H21	0.958440

Total SCF energy

	Value	Units
Total Energy	-533.96703979	Eh
Nuclear Repulsion	395.09323921	Eh
Electronic Energy	-929.06027900	Eh
One Electron Energy	-1523.18321277	Eh
Two Electron Energy	594.12293377	Eh
Potential Energy	-1064.70659804	Eh
Kinetic Energy	530.73955825	Eh
Virial Ratio	2.00608110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11061	-0.06877	0.04184
y	-0.12197	0.01543	-0.10654
z	0.83499	-0.10353	0.73145
μ [Debye]			1.88183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96703979	Eh
Dispersion correction	-0.00775613	Eh
Final Single Point Energy	-533.91397723	Eh
Nuclear Repulsion	395.09323921	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.336698	0.999672	-0.306085
H	-1.596821	1.620064	-0.365746
H	-2.384709	0.796273	0.646419
H	3.602416	-0.865299	0.251212
O	-1.888463	0.294514	2.392696
H	-1.014920	-0.090129	2.211155
O	-1.026596	-1.097607	-1.250174
H	-1.586219	-1.799626	-1.584155
H	-2.397603	-0.402039	2.809176
H	-1.619934	-0.340680	-1.002761
O	2.777260	-1.304663	0.038769
H	2.467315	-0.906563	-0.804870
O	1.570487	-0.035878	-2.056858
H	1.372458	0.815265	-1.645004
H	0.711860	-0.485653	-2.062611
O	0.390446	-0.693190	1.138703
H	-0.106800	-1.065406	0.387240
H	1.317933	-0.977139	0.974889
O	0.469644	1.833005	-0.035764
H	0.490457	1.008481	0.492474
H	0.800026	2.529287	0.534200

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	0.975162
O1	H2	0.967400
H4	O11	0.958674
O5	H6	0.971589
O5	H9	0.958053
O7	H10	0.993077
O7	H8	0.957889
O11	H12	0.982994
O13	H14	0.966066
O13	H15	0.969315
O16	H18	0.983714
O16	H17	0.974933
O19	H20	0.979443
O19	H21	0.958551

Total SCF energy

	Value	Units
Total Energy	-533.96711359	Eh
Nuclear Repulsion	395.11786398	Eh
Electronic Energy	-929.08497757	Eh
One Electron Energy	-1523.23135528	Eh
Two Electron Energy	594.14637771	Eh
Potential Energy	-1064.70253037	Eh
Kinetic Energy	530.73541679	Eh
Virial Ratio	2.00608909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11928	-0.06899	0.05029
y	-0.12891	0.01789	-0.11101
z	0.83157	-0.10419	0.72737
μ [Debye]			1.87461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96711359	Eh
Dispersion correction	-0.00775802	Eh
Final Single Point Energy	-533.91398745	Eh
Nuclear Repulsion	395.11786398	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.344514	0.998671	-0.301317
H	-1.610405	1.624830	-0.366616
H	-2.385976	0.794789	0.651665
H	3.603504	-0.875465	0.257561
O	-1.888132	0.288312	2.390402
H	-1.012839	-0.091341	2.204862
O	-1.029316	-1.098125	-1.244573
H	-1.591688	-1.802318	-1.569961
H	-2.392895	-0.413862	2.802900
H	-1.620550	-0.337775	-1.003501
O	2.776282	-1.307823	0.040975
H	2.469904	-0.902613	-0.800758
O	1.575117	-0.030428	-2.052740
H	1.372818	0.817035	-1.634464
H	0.718462	-0.482488	-2.065495
O	0.388243	-0.689241	1.134608
H	-0.108405	-1.060240	0.381815
H	1.315101	-0.976256	0.973110
O	0.471603	1.834792	-0.043390
H	0.489853	1.012336	0.487972
H	0.815394	2.529885	0.519811

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	0.975429
O1	H2	0.967086
H4	O11	0.958196
O5	H6	0.971956
O5	H9	0.958117
O7	H10	0.992877
O7	H8	0.958137
O11	H12	0.983147
O13	H14	0.966475
O13	H15	0.968700
O16	H18	0.983628
O16	H17	0.975191
O19	H20	0.979343
O19	H21	0.958406

Total SCF energy

	Value	Units
Total Energy	-533.96717146	Eh
Nuclear Repulsion	395.16520786	Eh
Electronic Energy	-929.13237932	Eh
One Electron Energy	-1523.32324204	Eh
Two Electron Energy	594.19086272	Eh
Potential Energy	-1064.70364179	Eh
Kinetic Energy	530.73647034	Eh
Virial Ratio	2.00608720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13627	-0.07246	0.06381
y	-0.12968	0.01811	-0.11158
z	0.82484	-0.10389	0.72095
μ [Debye]			1.86142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96717146	Eh
Dispersion correction	-0.00775969	Eh
Final Single Point Energy	-533.91400116	Eh
Nuclear Repulsion	395.16520786	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.348969	0.998984	-0.298928
H	-1.618891	1.628972	-0.366285
H	-2.386621	0.795128	0.654537
H	3.602905	-0.879848	0.260223
O	-1.888509	0.284554	2.389462
H	-1.012300	-0.092404	2.204600
O	-1.030319	-1.095851	-1.244555
H	-1.591400	-1.805156	-1.562031
H	-2.392414	-0.420108	2.798497
H	-1.625223	-0.341189	-0.996649
O	2.774982	-1.308591	0.042849
H	2.471617	-0.902219	-0.799356
O	1.579563	-0.027953	-2.052111
H	1.374397	0.817509	-1.630439
H	0.723954	-0.480651	-2.069663
O	0.387231	-0.686261	1.131869
H	-0.109772	-1.054641	0.378095
H	1.312460	-0.977743	0.972306
O	0.473251	1.836015	-0.047217
H	0.492645	1.014333	0.484479
H	0.822991	2.529788	0.513164

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	0.975741
O1	H2	0.966662
H4	O11	0.957355
O5	H6	0.971604
O5	H9	0.958008
O7	H10	0.992413
O7	H8	0.958497
O11	H12	0.983096
O13	H14	0.966802
O13	H15	0.968148
O16	H18	0.983092
O16	H17	0.975136
O19	H20	0.978896
O19	H21	0.957949

Total SCF energy

	Value	Units
Total Energy	-533.96714086	Eh
Nuclear Repulsion	395.15230054	Eh
Electronic Energy	-929.11944140	Eh
One Electron Energy	-1523.29586734	Eh
Two Electron Energy	594.17642594	Eh
Potential Energy	-1064.71005267	Eh
Kinetic Energy	530.74291181	Eh
Virial Ratio	2.00607494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14141	-0.07339	0.06802
y	-0.14152	0.02091	-0.12061
z	0.83131	-0.10538	0.72593
μ [Debye]			1.87845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96714086	Eh
Dispersion correction	-0.00775771	Eh
Final Single Point Energy	-533.91400614	Eh
Nuclear Repulsion	395.15230054	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.349587	0.998002	-0.298430
H	-1.619389	1.627756	-0.365883
H	-2.386453	0.794544	0.655112
H	3.602952	-0.879051	0.258314
O	-1.889492	0.285247	2.391424
H	-1.013764	-0.092638	2.207259
O	-1.030196	-1.095881	-1.244091
H	-1.590889	-1.804505	-1.562627
H	-2.395250	-0.419100	2.798596
H	-1.624313	-0.339458	-0.999537
O	2.774813	-1.308819	0.042698
H	2.470955	-0.905098	-0.800411
O	1.580795	-0.028432	-2.053286
H	1.374842	0.817790	-1.633925
H	0.724960	-0.481027	-2.071273
O	0.387410	-0.686883	1.133490
H	-0.108256	-1.054402	0.378416
H	1.313671	-0.974324	0.973345
O	0.474308	1.835552	-0.046522
H	0.491630	1.014006	0.485633
H	0.822830	2.529393	0.514549

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	0.975703
O1	H2	0.966607
H4	O11	0.957604
O5	H6	0.971398
O5	H9	0.957959
O7	H10	0.992450
O7	H8	0.958118
O11	H12	0.982931
O13	H14	0.966629
O13	H15	0.968307
O16	H18	0.982969
O16	H17	0.975137
O19	H20	0.978993
O19	H21	0.957958

Total SCF energy

	Value	Units
Total Energy	-533.96707277	Eh
Nuclear Repulsion	395.06037273	Eh
Electronic Energy	-929.02744550	Eh
One Electron Energy	-1523.11212140	Eh
Two Electron Energy	594.08467590	Eh
Potential Energy	-1064.71038052	Eh
Kinetic Energy	530.74330775	Eh
Virial Ratio	2.00607406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13935	-0.07328	0.06607
y	-0.13625	0.01920	-0.11704
z	0.82154	-0.10384	0.71770
μ [Debye]			1.85597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96707277	Eh
Dispersion correction	-0.0077543	Eh
Final Single Point Energy	-533.91400871	Eh
Nuclear Repulsion	395.06037273	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF12_orca
O	-2.349587	0.998002	-0.298430
H	-1.619389	1.627756	-0.365883
H	-2.386453	0.794544	0.655112
H	3.602952	-0.879051	0.258314
O	-1.889492	0.285247	2.391424
H	-1.013764	-0.092638	2.207259
O	-1.030196	-1.095881	-1.244091
H	-1.590889	-1.804505	-1.562627
H	-2.395250	-0.419100	2.798596
H	-1.624313	-0.339458	-0.999537
O	2.774813	-1.308819	0.042698
H	2.470955	-0.905098	-0.800411
O	1.580795	-0.028432	-2.053286
H	1.374842	0.817790	-1.633925
H	0.724960	-0.481027	-2.071273
O	0.387410	-0.686883	1.133490
H	-0.108256	-1.054402	0.378416
H	1.313671	-0.974324	0.973345
O	0.474308	1.835552	-0.046522
H	0.491630	1.014006	0.485633
H	0.822830	2.529393	0.514549

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	0.975703
O1	H2	0.966607
H4	O11	0.957604
O5	H6	0.971398
O5	H9	0.957959
O7	H10	0.992450
O7	H8	0.958118
O11	H12	0.982931
O13	H14	0.966629
O13	H15	0.968307
O16	H18	0.982969
O16	H17	0.975137
O19	H20	0.978993
O19	H21	0.957958

Total SCF energy

	Value	Units
Total Energy	-533.96707526	Eh
Nuclear Repulsion	395.06037273	Eh
Electronic Energy	-929.02744798	Eh
One Electron Energy	-1523.11229299	Eh
Two Electron Energy	594.08484501	Eh
Potential Energy	-1064.71053618	Eh
Kinetic Energy	530.74346092	Eh
Virial Ratio	2.00607377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13935	-0.07329	0.06606
y	-0.13625	0.01915	-0.11709
z	0.82154	-0.10376	0.71778
μ [Debye]			1.85618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96707526	Eh
Dispersion correction	-0.0077543	Eh
Final Single Point Energy	-533.91401119	Eh
Nuclear Repulsion	395.06037273	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges