/7H2O/7H2O-solo/gas CONF79

Title:	/7H2O/7H2O-solo/gas CONF79_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496345
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 CONF79_orca
O	-1.251927	-1.918578	0.697553
H	-0.331115	-2.016869	0.375698
H	-1.502680	-2.770412	1.057565
H	1.630122	1.085373	0.768377
O	-1.635184	0.840993	1.392162
H	-1.877000	0.925466	0.447294
O	-2.037927	0.361943	-1.301601
H	-2.121160	-0.562716	-1.041497
H	-1.541909	-0.118962	1.486343
H	-1.147769	0.424027	-1.688979
O	2.135629	0.578757	0.063611
H	3.039986	0.894950	0.083338
O	1.267172	-2.054266	-0.335616
H	1.120339	-1.913269	-1.275442
H	1.701031	-1.232228	-0.047230
O	0.630858	0.407625	-2.235346
H	0.830214	1.057532	-2.912390
H	1.194302	0.623852	-1.467466
O	0.721116	1.879360	1.781223
H	-0.212560	1.543798	1.647788
H	0.907858	1.767636	2.714535

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	0.958179
O1	H2	0.980381
H4	O11	1.004436
O5	H6	0.978972
O5	H9	0.969063
O7	H10	0.972778
O7	H8	0.964145
O11	H12	0.958243
O13	H15	0.973215
O13	H14	0.961620
O16	H18	0.976659
O16	H17	0.959432
O19	H21	0.958346
O19	H20	1.001078

Total SCF energy

	Value	Units
Total Energy	-533.96353124	Eh
Nuclear Repulsion	389.09148815	Eh
Electronic Energy	-923.05501939	Eh
One Electron Energy	-1511.44568197	Eh
Two Electron Energy	588.39066258	Eh
Potential Energy	-1064.73280631	Eh
Kinetic Energy	530.76927507	Eh
Virial Ratio	2.00601816

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68985	-0.06801	1.62183
y	-0.40244	0.11191	-0.29053
z	0.01994	0.01438	0.03433
μ [Debye]			4.18890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96353124	Eh
Dispersion correction	-0.00717181	Eh
Final Single Point Energy	-533.91406136	Eh
Nuclear Repulsion	389.09148815	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.249709	-1.914407	0.701048
H	-0.333762	-2.018459	0.366051
H	-1.502420	-2.765670	1.059452
H	1.631472	1.089717	0.767751
O	-1.633958	0.838162	1.394018
H	-1.878857	0.925558	0.450508
O	-2.035152	0.363280	-1.299073
H	-2.124882	-0.562296	-1.050141
H	-1.540750	-0.122435	1.483023
H	-1.145739	0.422813	-1.688227
O	2.137333	0.581127	0.064864
H	3.040957	0.900030	0.081982
O	1.263485	-2.053483	-0.333367
H	1.119047	-1.915944	-1.273884
H	1.701025	-1.232301	-0.048737
O	0.630041	0.406043	-2.232626
H	0.826809	1.052684	-2.911694
H	1.198927	0.622107	-1.469124
O	0.721079	1.878006	1.782667
H	-0.212381	1.541272	1.648972
H	0.906827	1.768210	2.716462

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	0.957583
O1	H2	0.980820
H4	O11	1.004295
O5	H6	0.978685
O5	H9	0.969204
O7	H10	0.972646
O7	H8	0.962658
O11	H12	0.958399
O13	H15	0.973034
O13	H14	0.961432
O16	H18	0.976345
O16	H17	0.958121
O19	H21	0.958400
O19	H20	1.001305

Total SCF energy

	Value	Units
Total Energy	-533.96357823	Eh
Nuclear Repulsion	389.27397762	Eh
Electronic Energy	-923.23755585	Eh
One Electron Energy	-1511.82321912	Eh
Two Electron Energy	588.58566327	Eh
Potential Energy	-1064.74112345	Eh
Kinetic Energy	530.77754521	Eh
Virial Ratio	2.00600258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68140	-0.06448	1.61692
y	-0.40966	0.11037	-0.29929
z	-0.01887	0.01840	-0.00047
μ [Debye]			4.17969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96357823	Eh
Dispersion correction	-0.00717376	Eh
Final Single Point Energy	-533.9140756	Eh
Nuclear Repulsion	389.27397762	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.253321	-1.910657	0.691788
H	-0.331407	-2.004490	0.368120
H	-1.493969	-2.757031	1.067764
H	1.632369	1.088661	0.769175
O	-1.631828	0.828669	1.396741
H	-1.878000	0.923904	0.454772
O	-2.032127	0.368540	-1.301823
H	-2.132206	-0.556443	-1.063503
H	-1.532652	-0.133293	1.471599
H	-1.138480	0.424748	-1.681534
O	2.141582	0.586536	0.063950
H	3.042662	0.913340	0.080371
O	1.254003	-2.054203	-0.331271
H	1.115350	-1.919141	-1.272735
H	1.694933	-1.234388	-0.048364
O	0.630479	0.398218	-2.229538
H	0.820178	1.041884	-2.910834
H	1.198965	0.621274	-1.468333
O	0.720254	1.874118	1.783644
H	-0.212602	1.533219	1.651520
H	0.905203	1.770543	2.718436

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	0.956879
O1	H2	0.981576
H4	O11	1.004375
O5	H6	0.978251
O5	H9	0.969954
O7	H10	0.972597
O7	H8	0.960420
O11	H12	0.958653
O13	H15	0.972909
O13	H14	0.961156
O16	H18	0.975891
O16	H17	0.956272
O19	H21	0.958525
O19	H20	1.001943

Total SCF energy

	Value	Units
Total Energy	-533.96369156	Eh
Nuclear Repulsion	389.57383307	Eh
Electronic Energy	-923.53752463	Eh
One Electron Energy	-1512.41387186	Eh
Two Electron Energy	588.87634723	Eh
Potential Energy	-1064.75111154	Eh
Kinetic Energy	530.78741997	Eh
Virial Ratio	2.00598407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69157	-0.06131	1.63026
y	-0.39092	0.09733	-0.29359
z	-0.00877	0.00989	0.00112
μ [Debye]			4.21046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96369156	Eh
Dispersion correction	-0.00718706	Eh
Final Single Point Energy	-533.914096	Eh
Nuclear Repulsion	389.57383307	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.252025	-1.908604	0.692914
H	-0.332233	-2.006046	0.363515
H	-1.492350	-2.753013	1.074317
H	1.633443	1.089500	0.769191
O	-1.630380	0.823767	1.397199
H	-1.877619	0.922622	0.455830
O	-2.032202	0.374098	-1.305864
H	-2.138638	-0.550535	-1.066074
H	-1.531030	-0.138909	1.467526
H	-1.136133	0.425030	-1.681098
O	2.142957	0.588625	0.063165
H	3.043307	0.917095	0.079312
O	1.253506	-2.053315	-0.330028
H	1.114191	-1.917203	-1.271399
H	1.695427	-1.234502	-0.046140
O	0.631497	0.394277	-2.228561
H	0.818981	1.037688	-2.911843
H	1.197864	0.621515	-1.466788
O	0.719287	1.872343	1.783900
H	-0.212990	1.529407	1.652127
H	0.904524	1.770167	2.718747

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	0.957210
O1	H2	0.981843
H4	O11	1.004467
O5	H6	0.978302
O5	H9	0.970341
O7	H10	0.972797
O7	H8	0.961132
O11	H12	0.958532
O13	H15	0.972801
O13	H14	0.961309
O16	H18	0.976067
O16	H17	0.957080
O19	H21	0.958484
O19	H20	1.002053

Total SCF energy

	Value	Units
Total Energy	-533.96375291	Eh
Nuclear Repulsion	389.62404334	Eh
Electronic Energy	-923.58779625	Eh
One Electron Energy	-1512.51706560	Eh
Two Electron Energy	588.92926935	Eh
Potential Energy	-1064.74708544	Eh
Kinetic Energy	530.78333253	Eh
Virial Ratio	2.00599194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68259	-0.05772	1.62487
y	-0.39085	0.09443	-0.29643
z	-0.00685	0.00835	0.00150
μ [Debye]			4.19826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96375291	Eh
Dispersion correction	-0.00718914	Eh
Final Single Point Energy	-533.91411562	Eh
Nuclear Repulsion	389.62404334	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.251540	-1.905361	0.692034
H	-0.332193	-2.005689	0.360671
H	-1.486852	-2.743697	1.092159
H	1.635714	1.094515	0.768746
O	-1.626794	0.810794	1.398668
H	-1.877147	0.923334	0.459552
O	-2.033529	0.388604	-1.312182
H	-2.156622	-0.536934	-1.076155
H	-1.525248	-0.153722	1.454277
H	-1.134853	0.425856	-1.684029
O	2.144722	0.592561	0.063093
H	3.043650	0.924442	0.076148
O	1.252384	-2.050648	-0.328153
H	1.112748	-1.910869	-1.269304
H	1.699338	-1.235836	-0.041302
O	0.631175	0.387329	-2.223910
H	0.816935	1.026052	-2.914450
H	1.202640	0.617875	-1.466239
O	0.716198	1.868124	1.785649
H	-0.214285	1.519532	1.654435
H	0.902933	1.767738	2.720252

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	0.958269
O1	H2	0.982378
H4	O11	1.004486
O5	H6	0.978407
O5	H9	0.971440
O7	H10	0.973281
O7	H8	0.963058
O11	H12	0.958325
O13	H15	0.972610
O13	H14	0.961666
O16	H18	0.976621
O16	H17	0.958811
O19	H21	0.958348
O19	H20	1.002263

Total SCF energy

	Value	Units
Total Energy	-533.96388429	Eh
Nuclear Repulsion	389.76893080	Eh
Electronic Energy	-923.73281508	Eh
One Electron Energy	-1512.82562586	Eh
Two Electron Energy	589.09281077	Eh
Potential Energy	-1064.73622451	Eh
Kinetic Energy	530.77234022	Eh
Virial Ratio	2.00601302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68264	-0.05608	1.62656
y	-0.39138	0.08721	-0.30417
z	-0.01302	0.00644	-0.00658
μ [Debye]			4.20610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96388429	Eh
Dispersion correction	-0.00719186	Eh
Final Single Point Energy	-533.91413474	Eh
Nuclear Repulsion	389.7689308	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.250342	-1.904677	0.694884
H	-0.332209	-2.006392	0.360412
H	-1.484761	-2.741520	1.097733
H	1.635157	1.092719	0.769227
O	-1.625516	0.807053	1.398010
H	-1.876707	0.924663	0.459990
O	-2.036216	0.392732	-1.314904
H	-2.159981	-0.532886	-1.081613
H	-1.522696	-0.157781	1.448702
H	-1.136260	0.430599	-1.683553
O	2.145294	0.594062	0.061929
H	3.043582	0.927729	0.075678
O	1.254032	-2.050121	-0.327762
H	1.112000	-1.907854	-1.268155
H	1.700121	-1.235426	-0.039678
O	0.630982	0.384014	-2.223389
H	0.818343	1.021315	-2.914450
H	1.200000	0.616716	-1.464373
O	0.715751	1.866562	1.785997
H	-0.214243	1.516265	1.654800
H	0.903041	1.766224	2.720481

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	0.957886
O1	H2	0.982439
H4	O11	1.004574
O5	H6	0.978167
O5	H9	0.971620
O7	H10	0.973271
O7	H8	0.962554
O11	H12	0.958355
O13	H15	0.972479
O13	H14	0.961640
O16	H18	0.976748
O16	H17	0.958552
O19	H21	0.958335
O19	H20	1.002402

Total SCF energy

	Value	Units
Total Energy	-533.96389357	Eh
Nuclear Repulsion	389.77741639	Eh
Electronic Energy	-923.74130995	Eh
One Electron Energy	-1512.83496649	Eh
Two Electron Energy	589.09365653	Eh
Potential Energy	-1064.73757401	Eh
Kinetic Energy	530.77368044	Eh
Virial Ratio	2.00601050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67922	-0.05680	1.62242
y	-0.38695	0.08446	-0.30248
z	-0.01193	0.00625	-0.00567
μ [Debye]			4.19495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96389357	Eh
Dispersion correction	-0.00719326	Eh
Final Single Point Energy	-533.9141467	Eh
Nuclear Repulsion	389.77741639	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.247862	-1.904506	0.699948
H	-0.329428	-2.005288	0.367516
H	-1.477897	-2.737139	1.112208
H	1.634710	1.093890	0.768155
O	-1.621976	0.798993	1.395310
H	-1.880538	0.925760	0.461468
O	-2.044219	0.404372	-1.321778
H	-2.170197	-0.521231	-1.095637
H	-1.518674	-0.166277	1.437854
H	-1.143347	0.441706	-1.687194
O	2.145905	0.595827	0.061152
H	3.043237	0.932434	0.073177
O	1.258370	-2.049233	-0.327818
H	1.112121	-1.901368	-1.266656
H	1.704450	-1.235380	-0.037840
O	0.629170	0.378670	-2.220632
H	0.825655	1.009213	-2.914211
H	1.195492	0.613101	-1.459921
O	0.715107	1.862293	1.787893
H	-0.213979	1.509385	1.655127
H	0.903259	1.758770	2.721853

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	0.957158
O1	H2	0.981931
H4	O11	1.004610
O5	H6	0.977233
O5	H9	0.971714
O7	H10	0.972879
O7	H8	0.961120
O11	H12	0.958464
O13	H15	0.972333
O13	H14	0.961597
O16	H18	0.976913
O16	H17	0.957728
O19	H21	0.958332
O19	H20	1.002682

Total SCF energy

	Value	Units
Total Energy	-533.96385869	Eh
Nuclear Repulsion	389.75886831	Eh
Electronic Energy	-923.72272700	Eh
One Electron Energy	-1512.78991522	Eh
Two Electron Energy	589.06718822	Eh
Potential Energy	-1064.74591853	Eh
Kinetic Energy	530.78205984	Eh
Virial Ratio	2.00599455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67793	-0.06153	1.61640
y	-0.37894	0.07963	-0.29931
z	-0.01020	0.00661	-0.00360
μ [Debye]			4.17843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96385869	Eh
Dispersion correction	-0.00719158	Eh
Final Single Point Energy	-533.91416637	Eh
Nuclear Repulsion	389.75886831	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.243516	-1.902969	0.704289
H	-0.325748	-2.004101	0.370767
H	-1.462983	-2.725546	1.144414
H	1.634601	1.091643	0.771431
O	-1.617548	0.783429	1.394600
H	-1.882575	0.929363	0.465947
O	-2.055649	0.427350	-1.332233
H	-2.198739	-0.500960	-1.125676
H	-1.507900	-0.183359	1.416635
H	-1.152222	0.455600	-1.691996
O	2.147777	0.601732	0.059778
H	3.042288	0.946092	0.069469
O	1.263059	-2.047489	-0.326479
H	1.111479	-1.892207	-1.263442
H	1.711478	-1.235817	-0.034385
O	0.624470	0.370460	-2.213170
H	0.835736	0.984221	-2.918012
H	1.194778	0.607330	-1.455911
O	0.712912	1.854444	1.791563
H	-0.214809	1.496858	1.657504
H	0.902445	1.747903	2.724912

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	0.958389
O1	H2	0.981714
H4	O11	1.004894
O5	H6	0.976695
O5	H9	0.973235
O7	H10	0.972835
O7	H8	0.961717
O11	H12	0.958555
O13	H15	0.972219
O13	H14	0.961763
O16	H18	0.977139
O16	H17	0.958195
O19	H21	0.958339
O19	H20	1.003248

Total SCF energy

	Value	Units
Total Energy	-533.96383402	Eh
Nuclear Repulsion	389.73497880	Eh
Electronic Energy	-923.69881282	Eh
One Electron Energy	-1512.75281478	Eh
Two Electron Energy	589.05400196	Eh
Potential Energy	-1064.74088998	Eh
Kinetic Energy	530.77705596	Eh
Virial Ratio	2.00600399

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68538	-0.06810	1.61728
y	-0.38030	0.07302	-0.30728
z	-0.02084	0.00587	-0.01497
μ [Debye]			4.18452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96383402	Eh
Dispersion correction	-0.00718803	Eh
Final Single Point Energy	-533.91418603	Eh
Nuclear Repulsion	389.7349788	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.241920	-1.904134	0.704419
H	-0.324276	-2.004638	0.370068
H	-1.461971	-2.727416	1.140885
H	1.635732	1.095172	0.770456
O	-1.620215	0.788624	1.394451
H	-1.882559	0.928665	0.464406
O	-2.055611	0.424786	-1.331178
H	-2.198340	-0.503325	-1.124292
H	-1.511205	-0.177422	1.421734
H	-1.152374	0.454084	-1.691337
O	2.147657	0.599974	0.061698
H	3.042250	0.943858	0.068753
O	1.263011	-2.049018	-0.327309
H	1.112267	-1.895393	-1.264577
H	1.711102	-1.236545	-0.036407
O	0.624056	0.372720	-2.212803
H	0.837226	0.984296	-2.918836
H	1.194114	0.610044	-1.455685
O	0.713561	1.854291	1.792437
H	-0.215100	1.500091	1.657349
H	0.901929	1.745265	2.725765

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	0.957454
O1	H2	0.981816
H4	O11	1.004802
O5	H6	0.976432
O5	H9	0.972560
O7	H10	0.972836
O7	H8	0.961542
O11	H12	0.958438
O13	H15	0.972380
O13	H14	0.961663
O16	H18	0.976994
O16	H17	0.958097
O19	H21	0.958369
O19	H20	1.003054

Total SCF energy

	Value	Units
Total Energy	-533.96377023	Eh
Nuclear Repulsion	389.65714310	Eh
Electronic Energy	-923.62091333	Eh
One Electron Energy	-1512.59775538	Eh
Two Electron Energy	588.97684205	Eh
Potential Energy	-1064.74521437	Eh
Kinetic Energy	530.78144413	Eh
Virial Ratio	2.00599555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68779	-0.06755	1.62024
y	-0.38101	0.07619	-0.30482
z	-0.02925	0.00658	-0.02267
μ [Debye]			4.19096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96377023	Eh
Dispersion correction	-0.00718412	Eh
Final Single Point Energy	-533.91419093	Eh
Nuclear Repulsion	389.6571431	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF79_orca
O	-1.241920	-1.904134	0.704419
H	-0.324276	-2.004638	0.370068
H	-1.461971	-2.727416	1.140885
H	1.635732	1.095172	0.770456
O	-1.620215	0.788624	1.394451
H	-1.882559	0.928665	0.464406
O	-2.055611	0.424786	-1.331178
H	-2.198340	-0.503325	-1.124292
H	-1.511205	-0.177422	1.421734
H	-1.152374	0.454084	-1.691337
O	2.147657	0.599974	0.061698
H	3.042250	0.943858	0.068753
O	1.263011	-2.049018	-0.327309
H	1.112267	-1.895393	-1.264577
H	1.711102	-1.236545	-0.036407
O	0.624056	0.372720	-2.212803
H	0.837226	0.984296	-2.918836
H	1.194114	0.610044	-1.455685
O	0.713561	1.854291	1.792437
H	-0.215100	1.500091	1.657349
H	0.901929	1.745265	2.725765

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	0.957454
O1	H2	0.981816
H4	O11	1.004802
O5	H6	0.976432
O5	H9	0.972560
O7	H10	0.972836
O7	H8	0.961542
O11	H12	0.958438
O13	H15	0.972380
O13	H14	0.961663
O16	H18	0.976994
O16	H17	0.958097
O19	H21	0.958369
O19	H20	1.003054

Total SCF energy

	Value	Units
Total Energy	-533.96375512	Eh
Nuclear Repulsion	389.65714310	Eh
Electronic Energy	-923.62089822	Eh
One Electron Energy	-1512.59692631	Eh
Two Electron Energy	588.97602809	Eh
Potential Energy	-1064.74423623	Eh
Kinetic Energy	530.78048111	Eh
Virial Ratio	2.00599735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68779	-0.06759	1.62020
y	-0.38101	0.07626	-0.30476
z	-0.02925	0.00657	-0.02268
μ [Debye]			4.19083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96375512	Eh
Dispersion correction	-0.00718412	Eh
Final Single Point Energy	-533.91417582	Eh
Nuclear Repulsion	389.6571431	Eh

Report data

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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