/7H2O/7H2O-solo/gas CONF14

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF14_orca
O	-0.605289	-0.017483	-1.237348
H	0.184565	0.495296	-0.982378
H	-1.336587	0.639252	-1.220152
H	1.883315	0.197627	0.332915
O	-0.858056	-1.078017	1.305287
H	-1.663022	-1.578161	1.448872
O	-2.359246	1.911139	-0.556644
H	-1.864946	2.014666	0.286567
H	-0.871506	-0.794067	0.367078
H	-2.365133	2.776099	-0.968747
O	1.614672	1.107904	0.041947
H	2.398308	1.523072	-0.321282
O	0.954000	-2.264311	-1.828682
H	0.449654	-3.078353	-1.848415
H	0.300174	-1.548478	-1.878709
O	1.996005	-1.445412	0.659430
H	1.785100	-1.855033	-0.200405
H	1.197237	-1.581983	1.185486
O	-0.729863	1.858175	1.639110
H	0.152887	1.860621	1.242043
H	-0.860881	0.930195	1.879470

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	0.983053
O1	H2	0.975613
H4	O11	0.992691
O5	H9	0.980329
O5	H6	0.958505
O7	H8	0.982881
O7	H10	0.958133
O11	H12	0.958324
O13	H14	0.957820
O13	H15	0.970777
O16	H17	0.975493
O16	H18	0.966135
O19	H20	0.967944
O19	H21	0.967515

Total SCF energy

	Value	Units
Total Energy	-533.96716914	Eh
Nuclear Repulsion	395.13755702	Eh
Electronic Energy	-929.10472616	Eh
One Electron Energy	-1523.23628755	Eh
Two Electron Energy	594.13156140	Eh
Potential Energy	-1064.70693663	Eh
Kinetic Energy	530.73976750	Eh
Virial Ratio	2.00608095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52878	0.13107	-0.39771
y	-0.11922	-0.02037	-0.13960
z	-0.60251	0.05660	-0.54591
μ [Debye]			1.75306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96716914	Eh
Dispersion correction	-0.00776846	Eh
Final Single Point Energy	-533.91409447	Eh
Nuclear Repulsion	395.13755702	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF14_orca
O	-0.606907	-0.018254	-1.237965
H	0.183436	0.492813	-0.981018
H	-1.337276	0.639426	-1.222127
H	1.882518	0.196738	0.332769
O	-0.859483	-1.075970	1.306526
H	-1.663257	-1.577609	1.449259
O	-2.358532	1.912173	-0.557457
H	-1.869947	2.015209	0.289259
H	-0.870208	-0.795245	0.367280
H	-2.363610	2.777516	-0.968167
O	1.614628	1.107503	0.042069
H	2.398134	1.522915	-0.321135
O	0.955614	-2.264596	-1.830357
H	0.452408	-3.079519	-1.849693
H	0.300733	-1.549705	-1.878675
O	1.996876	-1.446207	0.658797
H	1.785671	-1.856260	-0.201006
H	1.197510	-1.581156	1.184373
O	-0.729838	1.859727	1.637797
H	0.154243	1.860538	1.243910
H	-0.861328	0.932716	1.881000

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	0.982971
O1	H2	0.975630
H4	O11	0.992857
O5	H9	0.980359
O5	H6	0.958158
O7	H8	0.982985
O7	H10	0.957876
O11	H12	0.958314
O13	H14	0.957961
O13	H15	0.970707
O16	H17	0.975711
O16	H18	0.966140
O19	H20	0.967857
O19	H21	0.967361

Total SCF energy

	Value	Units
Total Energy	-533.96712019	Eh
Nuclear Repulsion	395.05870519	Eh
Electronic Energy	-929.02582538	Eh
One Electron Energy	-1523.08030517	Eh
Two Electron Energy	594.05447979	Eh
Potential Energy	-1064.70641337	Eh
Kinetic Energy	530.73929318	Eh
Virial Ratio	2.00608176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52912	0.13107	-0.39805
y	-0.12517	-0.01905	-0.14421
z	-0.59330	0.05428	-0.53902
μ [Debye]			1.74217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96712019	Eh
Dispersion correction	-0.00776519	Eh
Final Single Point Energy	-533.91409201	Eh
Nuclear Repulsion	395.05870519	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF14_orca
O	-0.607247	-0.018607	-1.237942
H	0.182861	0.492795	-0.981081
H	-1.338100	0.638522	-1.221235
H	1.883171	0.195935	0.332362
O	-0.858161	-1.077625	1.306088
H	-1.662595	-1.577483	1.450610
O	-2.359257	1.912888	-0.556724
H	-1.867499	2.016896	0.287981
H	-0.872783	-0.792500	0.368267
H	-2.363957	2.777305	-0.969212
O	1.614576	1.106868	0.042839
H	2.397271	1.523115	-0.321116
O	0.956549	-2.264753	-1.830392
H	0.453886	-3.080024	-1.851031
H	0.301427	-1.550193	-1.879829
O	1.996714	-1.446734	0.658886
H	1.786237	-1.856773	-0.201192
H	1.196958	-1.581835	1.183840
O	-0.730034	1.860525	1.639523
H	0.153154	1.861205	1.243650
H	-0.861785	0.933231	1.881141

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	0.982977
O1	H2	0.975592
H4	O11	0.992857
O5	H9	0.980315
O5	H6	0.958049
O7	H8	0.982940
O7	H10	0.957802
O11	H12	0.958299
O13	H14	0.957999
O13	H15	0.970683
O16	H17	0.975790
O16	H18	0.966146
O19	H20	0.967852
O19	H21	0.967270

Total SCF energy

	Value	Units
Total Energy	-533.96709529	Eh
Nuclear Repulsion	395.00774904	Eh
Electronic Energy	-928.97484433	Eh
One Electron Energy	-1522.97682805	Eh
Two Electron Energy	594.00198372	Eh
Potential Energy	-1064.70686195	Eh
Kinetic Energy	530.73976665	Eh
Virial Ratio	2.00608081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53108	0.13138	-0.39969
y	-0.12063	-0.02074	-0.14137
z	-0.60047	0.05503	-0.54543
μ [Debye]			1.75593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96709529	Eh
Dispersion correction	-0.00776343	Eh
Final Single Point Energy	-533.9140939	Eh
Nuclear Repulsion	395.00774904	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF14_orca
O	-0.607247	-0.018607	-1.237942
H	0.182861	0.492795	-0.981081
H	-1.338100	0.638522	-1.221235
H	1.883171	0.195935	0.332362
O	-0.858161	-1.077625	1.306088
H	-1.662595	-1.577483	1.450610
O	-2.359257	1.912888	-0.556724
H	-1.867499	2.016896	0.287981
H	-0.872783	-0.792500	0.368267
H	-2.363957	2.777305	-0.969212
O	1.614576	1.106868	0.042839
H	2.397271	1.523115	-0.321116
O	0.956549	-2.264753	-1.830392
H	0.453886	-3.080024	-1.851031
H	0.301427	-1.550193	-1.879829
O	1.996714	-1.446734	0.658886
H	1.786237	-1.856773	-0.201192
H	1.196958	-1.581835	1.183840
O	-0.730034	1.860525	1.639523
H	0.153154	1.861205	1.243650
H	-0.861785	0.933231	1.881141

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	0.982977
O1	H2	0.975592
H4	O11	0.992857
O5	H9	0.980315
O5	H6	0.958049
O7	H8	0.982940
O7	H10	0.957802
O11	H12	0.958299
O13	H14	0.957999
O13	H15	0.970683
O16	H17	0.975790
O16	H18	0.966146
O19	H20	0.967852
O19	H21	0.967270

Total SCF energy

	Value	Units
Total Energy	-533.96709329	Eh
Nuclear Repulsion	395.00774904	Eh
Electronic Energy	-928.97484232	Eh
One Electron Energy	-1522.97671883	Eh
Two Electron Energy	594.00187651	Eh
Potential Energy	-1064.70673251	Eh
Kinetic Energy	530.73963923	Eh
Virial Ratio	2.00608105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53108	0.13140	-0.39968
y	-0.12063	-0.02077	-0.14140
z	-0.60047	0.05508	-0.54539
μ [Debye]			1.75584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96709329	Eh
Dispersion correction	-0.00776343	Eh
Final Single Point Energy	-533.91409189	Eh
Nuclear Repulsion	395.00774904	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496187
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 )

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