/7H2O/7H2O-solo/gas CONF38

Title:	/7H2O/7H2O-solo/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496255
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF38_orca
O	-0.714997	1.865612	-0.762790
H	-0.218308	2.097739	0.074306
H	-1.114359	2.677252	-1.082275
H	0.436658	0.826210	-1.887194
O	-0.315504	-2.147000	-1.307475
H	-1.080079	-1.733220	-0.881447
O	-2.064838	-0.343130	0.148152
H	-3.017328	-0.243781	0.174175
H	0.019952	-1.465669	-1.917511
H	-1.705149	0.484695	-0.229873
O	0.997442	0.147935	-2.295469
H	1.675159	-0.036542	-1.638596
O	1.604499	-1.589800	0.457030
H	0.908133	-1.918049	-0.164821
H	2.112801	-2.360557	0.718751
O	0.043655	-0.237720	2.259640
H	0.672654	-0.762417	1.722016
H	-0.813153	-0.401927	1.843654
O	0.490419	2.247476	1.502010
H	1.440841	2.376139	1.480301
H	0.347545	1.345950	1.902159

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	0.959333
O1	H2	1.000656
H4	O11	0.970167
O5	H6	0.968137
O5	H9	0.974108
O7	H8	0.958011
O7	H10	0.978557
O11	H12	0.961673
O13	H15	0.959654
O13	H14	0.989632
O16	H17	0.979789
O16	H18	0.966503
O19	H21	0.996635
O19	H20	0.959337

Total SCF energy

	Value	Units
Total Energy	-533.96671571	Eh
Nuclear Repulsion	393.62677844	Eh
Electronic Energy	-927.59349414	Eh
One Electron Energy	-1520.27360194	Eh
Two Electron Energy	592.68010780	Eh
Potential Energy	-1064.72571229	Eh
Kinetic Energy	530.75899659	Eh
Virial Ratio	2.00604365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34625	-0.04265	-0.38891
y	0.83159	0.01769	0.84928
z	0.09277	0.01106	0.10383
μ [Debye]			2.38890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96671571	Eh
Dispersion correction	-0.00745451	Eh
Final Single Point Energy	-533.91617651	Eh
Nuclear Repulsion	393.62677844	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF38_orca
O	-0.712211	1.863987	-0.763062
H	-0.219173	2.097074	0.075992
H	-1.112922	2.673821	-1.084210
H	0.437574	0.825601	-1.886654
O	-0.316541	-2.145217	-1.303767
H	-1.080905	-1.729188	-0.879075
O	-2.065393	-0.343573	0.147053
H	-3.018061	-0.245312	0.170594
H	0.019089	-1.464749	-1.914339
H	-1.704845	0.485255	-0.227907
O	0.996291	0.147707	-2.297665
H	1.676256	-0.037165	-1.643918
O	1.605625	-1.588112	0.455880
H	0.906956	-1.917272	-0.163352
H	2.111896	-2.358254	0.718842
O	0.045103	-0.236929	2.256635
H	0.672801	-0.763249	1.718915
H	-0.812500	-0.405251	1.844347
O	0.490725	2.247516	1.502347
H	1.440818	2.375255	1.483863
H	0.345460	1.347256	1.904206

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	0.958925
O1	H2	1.000714
H4	O11	0.969863
O5	H6	0.968347
O5	H9	0.973901
O7	H8	0.958011
O7	H10	0.978543
O11	H12	0.961205
O13	H15	0.958425
O13	H14	0.989916
O16	H17	0.979878
O16	H18	0.966332
O19	H21	0.996524
O19	H20	0.958820

Total SCF energy

	Value	Units
Total Energy	-533.96675928	Eh
Nuclear Repulsion	393.76472812	Eh
Electronic Energy	-927.73148740	Eh
One Electron Energy	-1520.54893470	Eh
Two Electron Energy	592.81744730	Eh
Potential Energy	-1064.73246519	Eh
Kinetic Energy	530.76570591	Eh
Virial Ratio	2.00603101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35355	-0.04102	-0.39456
y	0.82659	0.01957	0.84615
z	0.10193	0.01028	0.11221
μ [Debye]			2.39017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96675928	Eh
Dispersion correction	-0.00745835	Eh
Final Single Point Energy	-533.91618068	Eh
Nuclear Repulsion	393.76472812	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF38_orca
O	-0.707350	1.858399	-0.761005
H	-0.210764	2.091285	0.076235
H	-1.106499	2.666910	-1.085424
H	0.438520	0.823137	-1.885381
O	-0.320943	-2.139474	-1.292503
H	-1.083021	-1.716372	-0.869215
O	-2.068207	-0.344384	0.147597
H	-3.021551	-0.249652	0.157979
H	0.014708	-1.462337	-1.906442
H	-1.704125	0.482379	-0.228427
O	0.992056	0.146366	-2.304522
H	1.679832	-0.038796	-1.660023
O	1.606209	-1.584394	0.455620
H	0.907535	-1.913567	-0.164740
H	2.109612	-2.353718	0.719861
O	0.046992	-0.237735	2.252677
H	0.675729	-0.759374	1.710740
H	-0.810619	-0.412784	1.844088
O	0.487370	2.247416	1.506278
H	1.436222	2.379802	1.495117
H	0.344332	1.346095	1.906148

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	0.958258
O1	H2	1.000902
H4	O11	0.969588
O5	H6	0.968995
O5	H9	0.973703
O7	H8	0.958095
O7	H10	0.978513
O11	H12	0.960573
O13	H15	0.956607
O13	H14	0.990629
O16	H17	0.980364
O16	H18	0.965963
O19	H21	0.996361
O19	H20	0.958108

Total SCF energy

	Value	Units
Total Energy	-533.96689130	Eh
Nuclear Repulsion	394.07919814	Eh
Electronic Energy	-928.04608944	Eh
One Electron Energy	-1521.17211504	Eh
Two Electron Energy	593.12602559	Eh
Potential Energy	-1064.74284039	Eh
Kinetic Energy	530.77594909	Eh
Virial Ratio	2.00601184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33489	-0.04721	-0.38211
y	0.82456	0.02226	0.84682
z	0.08510	0.01489	0.09998
μ [Debye]			2.37505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9668913	Eh
Dispersion correction	-0.00746963	Eh
Final Single Point Energy	-533.91618669	Eh
Nuclear Repulsion	394.07919814	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF38_orca
O	-0.703221	1.855784	-0.760153
H	-0.211139	2.091041	0.079196
H	-1.103117	2.662834	-1.087698
H	0.438380	0.821426	-1.886491
O	-0.321967	-2.136868	-1.288931
H	-1.082845	-1.713103	-0.863526
O	-2.069307	-0.345439	0.144280
H	-3.022784	-0.252042	0.151226
H	0.010658	-1.460784	-1.905920
H	-1.704214	0.483505	-0.226086
O	0.990515	0.145033	-2.308612
H	1.682226	-0.039343	-1.667844
O	1.607507	-1.581588	0.454111
H	0.904945	-1.910530	-0.162379
H	2.108334	-2.352342	0.721117
O	0.049389	-0.239248	2.252952
H	0.677599	-0.758903	1.707926
H	-0.809131	-0.413542	1.845974
O	0.485927	2.247184	1.508812
H	1.434750	2.381541	1.500208
H	0.343528	1.344586	1.906469

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	0.958401
O1	H2	1.000998
H4	O11	0.969818
O5	H6	0.969269
O5	H9	0.973861
O7	H8	0.958066
O7	H10	0.978577
O11	H12	0.960751
O13	H15	0.957174
O13	H14	0.990887
O16	H17	0.980685
O16	H18	0.965953
O19	H21	0.996540
O19	H20	0.958327

Total SCF energy

	Value	Units
Total Energy	-533.96693889	Eh
Nuclear Repulsion	394.14568998	Eh
Electronic Energy	-928.11262887	Eh
One Electron Energy	-1521.30867138	Eh
Two Electron Energy	593.19604252	Eh
Potential Energy	-1064.74054331	Eh
Kinetic Energy	530.77360442	Eh
Virial Ratio	2.00601638

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34168	-0.04588	-0.38756
y	0.82789	0.02268	0.85057
z	0.08927	0.01438	0.10365
μ [Debye]			2.39039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96693889	Eh
Dispersion correction	-0.00747212	Eh
Final Single Point Energy	-533.91619517	Eh
Nuclear Repulsion	394.14568998	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF38_orca
O	-0.699086	1.853319	-0.759077
H	-0.211536	2.091261	0.082377
H	-1.098851	2.659727	-1.089587
H	0.437912	0.819639	-1.888616
O	-0.324161	-2.134524	-1.284523
H	-1.083382	-1.708843	-0.857590
O	-2.069490	-0.344989	0.143186
H	-3.023294	-0.254502	0.142576
H	0.008075	-1.461363	-1.905400
H	-1.704043	0.483627	-0.227689
O	0.987854	0.143806	-2.315488
H	1.683851	-0.041930	-1.679109
O	1.608070	-1.578006	0.453225
H	0.905956	-1.905525	-0.164800
H	2.106409	-2.350913	0.723842
O	0.052839	-0.240817	2.254781
H	0.678843	-0.761326	1.707436
H	-0.808115	-0.413718	1.852061
O	0.483674	2.246922	1.511918
H	1.432709	2.383946	1.506448
H	0.341798	1.343414	1.908628

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	0.958824
O1	H2	1.001182
H4	O11	0.970261
O5	H6	0.969481
O5	H9	0.974174
O7	H8	0.958087
O7	H10	0.978624
O11	H12	0.961191
O13	H15	0.958624
O13	H14	0.991054
O16	H17	0.981018
O16	H18	0.966085
O19	H21	0.996912
O19	H20	0.958892

Total SCF energy

	Value	Units
Total Energy	-533.96696390	Eh
Nuclear Repulsion	394.15320732	Eh
Electronic Energy	-928.12017122	Eh
One Electron Energy	-1521.33345254	Eh
Two Electron Energy	593.21328132	Eh
Potential Energy	-1064.73263428	Eh
Kinetic Energy	530.76567038	Eh
Virial Ratio	2.00603146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34382	-0.04563	-0.38946
y	0.82576	0.02383	0.84960
z	0.08534	0.01582	0.10117
μ [Debye]			2.38946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9669639	Eh
Dispersion correction	-0.00747112	Eh
Final Single Point Energy	-533.91619809	Eh
Nuclear Repulsion	394.15320732	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF38_orca
O	-0.699086	1.853319	-0.759077
H	-0.211536	2.091261	0.082377
H	-1.098851	2.659727	-1.089587
H	0.437912	0.819639	-1.888616
O	-0.324161	-2.134524	-1.284523
H	-1.083382	-1.708843	-0.857590
O	-2.069490	-0.344989	0.143186
H	-3.023294	-0.254502	0.142576
H	0.008075	-1.461363	-1.905400
H	-1.704043	0.483627	-0.227689
O	0.987854	0.143806	-2.315488
H	1.683851	-0.041930	-1.679109
O	1.608070	-1.578006	0.453225
H	0.905956	-1.905525	-0.164800
H	2.106409	-2.350913	0.723842
O	0.052839	-0.240817	2.254781
H	0.678843	-0.761326	1.707436
H	-0.808115	-0.413718	1.852061
O	0.483674	2.246922	1.511918
H	1.432709	2.383946	1.506448
H	0.341798	1.343414	1.908628

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	0.958824
O1	H2	1.001182
H4	O11	0.970261
O5	H6	0.969481
O5	H9	0.974174
O7	H8	0.958087
O7	H10	0.978624
O11	H12	0.961191
O13	H15	0.958624
O13	H14	0.991054
O16	H17	0.981018
O16	H18	0.966085
O19	H21	0.996912
O19	H20	0.958892

Total SCF energy

	Value	Units
Total Energy	-533.96696122	Eh
Nuclear Repulsion	394.15320732	Eh
Electronic Energy	-928.12016854	Eh
One Electron Energy	-1521.33330025	Eh
Two Electron Energy	593.21313170	Eh
Potential Energy	-1064.73246133	Eh
Kinetic Energy	530.76550011	Eh
Virial Ratio	2.00603178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34382	-0.04564	-0.38946
y	0.82576	0.02386	0.84962
z	0.08534	0.01580	0.10115
μ [Debye]			2.38951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96696122	Eh
Dispersion correction	-0.00747112	Eh
Final Single Point Energy	-533.91619542	Eh
Nuclear Repulsion	394.15320732	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