/7H2O/7H2O-solo/gas CONF19

Title:	/7H2O/7H2O-solo/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496215
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 CONF19_orca
O	1.088188	0.302961	1.934310
H	0.245317	0.740865	1.752065
H	0.849993	-0.637784	2.030887
H	1.883154	0.059109	0.468691
O	-0.681414	2.421855	-1.366384
H	-1.101222	2.125102	-0.537310
O	-1.520852	-1.231009	-0.370252
H	-0.909379	-0.885079	-1.105276
H	0.108946	2.901214	-1.090024
H	-2.255416	-1.676235	-0.797433
O	2.230334	-0.253202	-0.403872
H	3.111961	0.106722	-0.504324
O	0.079226	-0.184180	-2.061093
H	-0.176363	0.757925	-2.019006
H	0.945394	-0.225455	-1.603135
O	0.396012	-2.364878	1.379469
H	1.136636	-2.454599	0.773847
H	-0.353299	-2.130353	0.806342
O	-1.574154	1.104627	0.939838
H	-1.700722	0.220956	0.522587
H	-2.334088	1.265304	1.502272

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	H2	0.967163
O1	H3	0.975226
H4	O11	0.989666
O5	H6	0.975533
O5	H9	0.964795
O7	H8	1.016773
O7	H10	0.959320
O11	H12	0.957550
O13	H15	0.980651
O13	H14	0.977066
O16	H17	0.960912
O16	H18	0.972082
O19	H21	0.958983
O19	H20	0.985389

Total SCF energy

	Value	Units
Total Energy	-533.96743410	Eh
Nuclear Repulsion	397.20372216	Eh
Electronic Energy	-931.17115626	Eh
One Electron Energy	-1527.38543277	Eh
Two Electron Energy	596.21427651	Eh
Potential Energy	-1064.71120182	Eh
Kinetic Energy	530.74376772	Eh
Virial Ratio	2.00607387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48590	-0.09564	-0.58154
y	0.47889	-0.01215	0.46674
z	0.08003	-0.01858	0.06145
μ [Debye]			1.90179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9674341	Eh
Dispersion correction	-0.00766232	Eh
Final Single Point Energy	-533.91583627	Eh
Nuclear Repulsion	397.20372216	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.084991	0.300632	1.932847
H	0.241502	0.740297	1.756558
H	0.844347	-0.639215	2.033598
H	1.881297	0.059245	0.462598
O	-0.685881	2.420492	-1.363446
H	-1.095155	2.127811	-0.530396
O	-1.516736	-1.231112	-0.369714
H	-0.908452	-0.883527	-1.105692
H	0.097964	2.905852	-1.097707
H	-2.252545	-1.674700	-0.795944
O	2.230010	-0.258142	-0.406514
H	3.111429	0.101789	-0.505996
O	0.079360	-0.179682	-2.063070
H	-0.168858	0.763851	-2.022567
H	0.946349	-0.226747	-1.607857
O	0.397092	-2.362405	1.384096
H	1.139631	-2.459293	0.781932
H	-0.350422	-2.135968	0.806077
O	-1.570586	1.103547	0.944201
H	-1.702806	0.224310	0.519202
H	-2.334271	1.266827	1.499998

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	H2	0.967397
O1	H3	0.975383
H4	O11	0.988783
O5	H6	0.973211
O5	H9	0.959481
O7	H8	1.016114
O7	H10	0.959092
O11	H12	0.957260
O13	H15	0.980359
O13	H14	0.976477
O16	H17	0.960913
O16	H18	0.971677
O19	H21	0.958533
O19	H20	0.985477

Total SCF energy

	Value	Units
Total Energy	-533.96753520	Eh
Nuclear Repulsion	397.32000830	Eh
Electronic Energy	-931.28754350	Eh
One Electron Energy	-1527.63219017	Eh
Two Electron Energy	596.34464667	Eh
Potential Energy	-1064.73118753	Eh
Kinetic Energy	530.76365232	Eh
Virial Ratio	2.00603636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48817	-0.09453	-0.58271
y	0.48599	-0.01493	0.47107
z	0.06409	-0.01642	0.04767
μ [Debye]			1.90842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9675352	Eh
Dispersion correction	-0.00765915	Eh
Final Single Point Energy	-533.91591353	Eh
Nuclear Repulsion	397.3200083	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.080899	0.300126	1.932997
H	0.236160	0.737907	1.757391
H	0.842671	-0.641191	2.027240
H	1.881109	0.051384	0.460720
O	-0.689059	2.422785	-1.363642
H	-1.091458	2.127494	-0.529708
O	-1.512590	-1.230478	-0.371344
H	-0.905253	-0.882247	-1.106781
H	0.087621	2.916916	-1.102878
H	-2.249689	-1.671075	-0.798173
O	2.229097	-0.263128	-0.408922
H	3.110999	0.096006	-0.505848
O	0.080297	-0.175429	-2.067955
H	-0.170260	0.766839	-2.024258
H	0.946631	-0.222971	-1.612240
O	0.396457	-2.367084	1.391003
H	1.142652	-2.461958	0.793144
H	-0.347062	-2.135896	0.810226
O	-1.569734	1.105822	0.945797
H	-1.694624	0.221956	0.528312
H	-2.336595	1.268078	1.497144

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	H2	0.967509
O1	H3	0.975557
H4	O11	0.988074
O5	H6	0.971889
O5	H9	0.956763
O7	H8	1.015377
O7	H10	0.958970
O11	H12	0.957143
O13	H15	0.980036
O13	H14	0.975990
O16	H17	0.960856
O16	H18	0.971375
O19	H21	0.958325
O19	H20	0.985449

Total SCF energy

	Value	Units
Total Energy	-533.96752035	Eh
Nuclear Repulsion	397.17112596	Eh
Electronic Energy	-931.13864630	Eh
One Electron Energy	-1527.31552270	Eh
Two Electron Energy	596.17687640	Eh
Potential Energy	-1064.74110903	Eh
Kinetic Energy	530.77358868	Eh
Virial Ratio	2.00601750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48096	-0.09592	-0.57689
y	0.48777	-0.01510	0.47267
z	0.06528	-0.01863	0.04665
μ [Debye]			1.89938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96752035	Eh
Dispersion correction	-0.00765472	Eh
Final Single Point Energy	-533.9159353	Eh
Nuclear Repulsion	397.17112596	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.078992	0.297484	1.932888
H	0.234717	0.737141	1.759258
H	0.838623	-0.643284	2.028610
H	1.877586	0.049206	0.455231
O	-0.693076	2.424442	-1.363975
H	-1.090671	2.126592	-0.528699
O	-1.507443	-1.230096	-0.371831
H	-0.903161	-0.879775	-1.108046
H	0.077715	2.930901	-1.107464
H	-2.245869	-1.669051	-0.798105
O	2.229523	-0.271291	-0.410152
H	3.110965	0.089518	-0.505530
O	0.081888	-0.171974	-2.072692
H	-0.171251	0.769343	-2.026004
H	0.947867	-0.219670	-1.616689
O	0.396878	-2.368695	1.397200
H	1.145237	-2.467517	0.802675
H	-0.344110	-2.138662	0.812852
O	-1.566221	1.105663	0.950289
H	-1.692345	0.224828	0.527048
H	-2.337562	1.268747	1.495378

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	H2	0.967598
O1	H3	0.975697
H4	O11	0.987657
O5	H9	0.957297
O5	H6	0.971845
O7	H8	1.014837
O7	H10	0.958991
O11	H12	0.957194
O13	H15	0.979864
O13	H14	0.975877
O16	H17	0.960868
O16	H18	0.971309
O19	H21	0.958481
O19	H20	0.985348

Total SCF energy

	Value	Units
Total Energy	-533.96753348	Eh
Nuclear Repulsion	397.03363268	Eh
Electronic Energy	-931.00116616	Eh
One Electron Energy	-1527.04596454	Eh
Two Electron Energy	596.04479838	Eh
Potential Energy	-1064.73947771	Eh
Kinetic Energy	530.77194423	Eh
Virial Ratio	2.00602064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49387	-0.09365	-0.58752
y	0.50545	-0.01943	0.48602
z	0.05582	-0.01741	0.03841
μ [Debye]			1.94057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96753348	Eh
Dispersion correction	-0.00764837	Eh
Final Single Point Energy	-533.91595382	Eh
Nuclear Repulsion	397.03363268	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.076133	0.294163	1.931834
H	0.231715	0.735183	1.762122
H	0.834641	-0.645956	2.032857
H	1.876534	0.038812	0.451038
O	-0.703528	2.426982	-1.364663
H	-1.091743	2.129789	-0.524160
O	-1.499743	-1.227855	-0.373035
H	-0.896302	-0.878765	-1.109310
H	0.057317	2.958030	-1.119186
H	-2.238788	-1.665642	-0.799571
O	2.228637	-0.283472	-0.412890
H	3.110741	0.076672	-0.506191
O	0.083526	-0.164384	-2.081030
H	-0.166910	0.777471	-2.030468
H	0.949901	-0.217820	-1.626631
O	0.396289	-2.370583	1.408205
H	1.148778	-2.477990	0.820217
H	-0.339785	-2.144234	0.816245
O	-1.562663	1.106339	0.954759
H	-1.687783	0.227080	0.528763
H	-2.338659	1.270021	1.493390

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	H2	0.967648
O1	H3	0.975883
H4	O11	0.987023
O5	H9	0.959769
O5	H6	0.972358
O7	H8	1.013955
O7	H10	0.959051
O11	H12	0.957349
O13	H15	0.979765
O13	H14	0.975892
O16	H17	0.960992
O16	H18	0.971316
O19	H21	0.958689
O19	H20	0.984999

Total SCF energy

	Value	Units
Total Energy	-533.96752479	Eh
Nuclear Repulsion	396.77661846	Eh
Electronic Energy	-930.74414325	Eh
One Electron Energy	-1526.56047542	Eh
Two Electron Energy	595.81633217	Eh
Potential Energy	-1064.73314451	Eh
Kinetic Energy	530.76561971	Eh
Virial Ratio	2.00603262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48913	-0.09715	-0.58628
y	0.51629	-0.02317	0.49312
z	0.05223	-0.01666	0.03557
μ [Debye]			1.94934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96752479	Eh
Dispersion correction	-0.0076328	Eh
Final Single Point Energy	-533.91596401	Eh
Nuclear Repulsion	396.77661846	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.077522	0.293680	1.932392
H	0.233795	0.735335	1.761310
H	0.835671	-0.646265	2.033124
H	1.875506	0.036704	0.451027
O	-0.707162	2.429495	-1.365748
H	-1.094084	2.130818	-0.524966
O	-1.497327	-1.228039	-0.373726
H	-0.897967	-0.875038	-1.111459
H	0.052566	2.960994	-1.120671
H	-2.237005	-1.665995	-0.799026
O	2.228762	-0.287595	-0.411879
H	3.110478	0.073472	-0.505373
O	0.084541	-0.162235	-2.082248
H	-0.165411	0.779791	-2.030836
H	0.950445	-0.216899	-1.627202
O	0.395628	-2.373380	1.410494
H	1.148673	-2.479801	0.823289
H	-0.339114	-2.143556	0.818379
O	-1.563103	1.106850	0.953116
H	-1.686100	0.226506	0.528780
H	-2.337990	1.268997	1.493537

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	H2	0.967576
O1	H3	0.975774
H4	O11	0.987201
O5	H9	0.959031
O5	H6	0.972538
O7	H8	1.013949
O7	H10	0.959067
O11	H12	0.957358
O13	H15	0.979717
O13	H14	0.975978
O16	H17	0.960839
O16	H18	0.971218
O19	H21	0.958539
O19	H20	0.984985

Total SCF energy

	Value	Units
Total Energy	-533.96748457	Eh
Nuclear Repulsion	396.66314043	Eh
Electronic Energy	-930.63062500	Eh
One Electron Energy	-1526.32551422	Eh
Two Electron Energy	595.69488922	Eh
Potential Energy	-1064.73393530	Eh
Kinetic Energy	530.76645073	Eh
Virial Ratio	2.00603096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48964	-0.09659	-0.58624
y	0.52232	-0.02459	0.49773
z	0.05419	-0.01632	0.03787
μ [Debye]			1.95708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96748457	Eh
Dispersion correction	-0.00762946	Eh
Final Single Point Energy	-533.915968	Eh
Nuclear Repulsion	396.66314043	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.081829	0.292590	1.933153
H	0.239652	0.735700	1.759370
H	0.838816	-0.646488	2.036211
H	1.875712	0.028987	0.452872
O	-0.715148	2.434937	-1.368387
H	-1.101462	2.133131	-0.528302
O	-1.493456	-1.226339	-0.374965
H	-0.892222	-0.875144	-1.111870
H	0.039408	2.970149	-1.121779
H	-2.231645	-1.665858	-0.801207
O	2.228233	-0.296279	-0.410333
H	3.110370	0.063658	-0.504109
O	0.085509	-0.156958	-2.084735
H	-0.167512	0.784151	-2.031064
H	0.950700	-0.211131	-1.628675
O	0.393065	-2.377535	1.415568
H	1.147585	-2.485418	0.830804
H	-0.338193	-2.142831	0.821231
O	-1.562842	1.108459	0.949946
H	-1.684477	0.228350	0.524626
H	-2.335578	1.267704	1.493998

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	H2	0.967372
O1	H3	0.975471
H4	O11	0.987518
O5	H9	0.957404
O5	H6	0.972660
O7	H8	1.013829
O7	H10	0.959053
O11	H12	0.957348
O13	H15	0.979531
O13	H14	0.976005
O16	H17	0.960671
O16	H18	0.971113
O19	H21	0.958370
O19	H20	0.985030

Total SCF energy

	Value	Units
Total Energy	-533.96740042	Eh
Nuclear Repulsion	396.46177841	Eh
Electronic Energy	-930.42917884	Eh
One Electron Energy	-1525.91290111	Eh
Two Electron Energy	595.48372228	Eh
Potential Energy	-1064.73690605	Eh
Kinetic Energy	530.76950563	Eh
Virial Ratio	2.00602502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48545	-0.09688	-0.58233
y	0.52206	-0.02469	0.49738
z	0.05961	-0.01525	0.04436
μ [Debye]			1.94985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96740042	Eh
Dispersion correction	-0.00762215	Eh
Final Single Point Energy	-533.915968	Eh
Nuclear Repulsion	396.46177841	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.084214	0.291191	1.933045
H	0.242744	0.735417	1.759065
H	0.839557	-0.646765	2.041310
H	1.877625	0.022012	0.454341
O	-0.722452	2.435724	-1.370483
H	-1.106831	2.135833	-0.528914
O	-1.489032	-1.225534	-0.376556
H	-0.892096	-0.870465	-1.114947
H	0.024604	2.984319	-1.126255
H	-2.227734	-1.665561	-0.801435
O	2.227837	-0.303337	-0.409751
H	3.111023	0.053956	-0.503799
O	0.087388	-0.152485	-2.086825
H	-0.164809	0.788689	-2.032949
H	0.951899	-0.209098	-1.629917
O	0.391509	-2.378352	1.420119
H	1.146932	-2.491222	0.837310
H	-0.337570	-2.143950	0.823027
O	-1.561726	1.109107	0.947794
H	-1.680949	0.227509	0.524794
H	-2.333758	1.266844	1.493437

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	H2	0.967304
O1	H3	0.975367
H4	O11	0.987500
O5	H9	0.958487
O5	H6	0.972584
O7	H8	1.013720
O7	H10	0.959076
O11	H12	0.957351
O13	H15	0.979464
O13	H14	0.975866
O16	H17	0.960765
O16	H18	0.971092
O19	H21	0.958457
O19	H20	0.985068

Total SCF energy

	Value	Units
Total Energy	-533.96738493	Eh
Nuclear Repulsion	396.37159562	Eh
Electronic Energy	-930.33898055	Eh
One Electron Energy	-1525.74770411	Eh
Two Electron Energy	595.40872356	Eh
Potential Energy	-1064.73488353	Eh
Kinetic Energy	530.76749860	Eh
Virial Ratio	2.00602879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48680	-0.09611	-0.58291
y	0.52846	-0.02594	0.50252
z	0.06691	-0.01572	0.05119
μ [Debye]			1.96053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96738493	Eh
Dispersion correction	-0.00761467	Eh
Final Single Point Energy	-533.91596775	Eh
Nuclear Repulsion	396.37159562	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.085100	0.290896	1.933874
H	0.244061	0.735702	1.758878
H	0.839199	-0.646900	2.040765
H	1.877378	0.023919	0.453816
O	-0.724358	2.435078	-1.371176
H	-1.106530	2.134092	-0.528974
O	-1.490044	-1.225064	-0.376793
H	-0.890782	-0.871401	-1.114185
H	0.022544	2.985067	-1.128150
H	-2.228312	-1.664985	-0.802515
O	2.227968	-0.303374	-0.409424
H	3.111459	0.053073	-0.503831
O	0.087572	-0.152245	-2.084846
H	-0.162320	0.789535	-2.031484
H	0.952235	-0.211029	-1.628105
O	0.390426	-2.377821	1.419068
H	1.145903	-2.490140	0.836146
H	-0.338528	-2.142545	0.822102
O	-1.560642	1.108446	0.948721
H	-1.680992	0.227599	0.524281
H	-2.332948	1.265928	1.494259

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	H2	0.967379
O1	H3	0.975374
H4	O11	0.987531
O5	H9	0.958860
O5	H6	0.972601
O7	H8	1.013873
O7	H10	0.959067
O11	H12	0.957352
O13	H15	0.979648
O13	H14	0.975829
O16	H17	0.960812
O16	H18	0.971132
O19	H21	0.958576
O19	H20	0.985152

Total SCF energy

	Value	Units
Total Energy	-533.96741489	Eh
Nuclear Repulsion	396.41676871	Eh
Electronic Energy	-930.38418360	Eh
One Electron Energy	-1525.83758072	Eh
Two Electron Energy	595.45339711	Eh
Potential Energy	-1064.73473002	Eh
Kinetic Energy	530.76731514	Eh
Virial Ratio	2.00602920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48250	-0.09621	-0.57871
y	0.52945	-0.02561	0.50384
z	0.06172	-0.01549	0.04623
μ [Debye]			1.95387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96741489	Eh
Dispersion correction	-0.00761718	Eh
Final Single Point Energy	-533.91596926	Eh
Nuclear Repulsion	396.41676871	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF19_orca
O	1.085100	0.290896	1.933874
H	0.244061	0.735702	1.758878
H	0.839199	-0.646900	2.040765
H	1.877378	0.023919	0.453816
O	-0.724358	2.435078	-1.371176
H	-1.106530	2.134092	-0.528974
O	-1.490044	-1.225064	-0.376793
H	-0.890782	-0.871401	-1.114185
H	0.022544	2.985067	-1.128150
H	-2.228312	-1.664985	-0.802515
O	2.227968	-0.303374	-0.409424
H	3.111459	0.053073	-0.503831
O	0.087572	-0.152245	-2.084846
H	-0.162320	0.789535	-2.031484
H	0.952235	-0.211029	-1.628105
O	0.390426	-2.377821	1.419068
H	1.145903	-2.490140	0.836146
H	-0.338528	-2.142545	0.822102
O	-1.560642	1.108446	0.948721
H	-1.680992	0.227599	0.524281
H	-2.332948	1.265928	1.494259

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	H2	0.967379
O1	H3	0.975374
H4	O11	0.987531
O5	H9	0.958860
O5	H6	0.972601
O7	H8	1.013873
O7	H10	0.959067
O11	H12	0.957352
O13	H15	0.979648
O13	H14	0.975829
O16	H17	0.960812
O16	H18	0.971132
O19	H21	0.958576
O19	H20	0.985152

Total SCF energy

	Value	Units
Total Energy	-533.96741148	Eh
Nuclear Repulsion	396.41676871	Eh
Electronic Energy	-930.38418019	Eh
One Electron Energy	-1525.83747975	Eh
Two Electron Energy	595.45329956	Eh
Potential Energy	-1064.73452296	Eh
Kinetic Energy	530.76711148	Eh
Virial Ratio	2.00602957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48250	-0.09622	-0.57872
y	0.52945	-0.02558	0.50387
z	0.06172	-0.01545	0.04627
μ [Debye]			1.95396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96741148	Eh
Dispersion correction	-0.00761718	Eh
Final Single Point Energy	-533.91596585	Eh
Nuclear Repulsion	396.41676871	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