/5H2O/5H2O-solo/gas CONF6_orca

Title:	/5H2O/5H2O-solo/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495401
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/gas CONF6_orca
O	-0.310428	0.774469	2.081948
H	-0.774958	-0.023433	1.732959
H	-0.986540	1.316182	2.491137
H	-1.134433	-1.508579	0.141230
O	-0.444325	-1.696922	-1.369171
H	0.141364	-0.934415	-1.598917
O	1.171089	0.343047	-1.912187
H	0.866738	0.898228	-2.631295
H	0.114078	-2.473903	-1.419206
H	1.221899	0.934346	-1.120889
O	-1.558802	-1.334876	1.017186
H	-2.491646	-1.219901	0.828168
O	1.223223	1.909634	0.229268
H	0.630034	1.525059	0.918725
H	2.091499	1.950507	0.633020

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	0.958132
O1	H2	0.987030
H4	O11	0.988717
O5	H9	0.958132
O5	H6	0.988550
O7	H10	0.989125
O7	H8	0.958108
O11	H12	0.958720
O13	H15	0.958431
O13	H14	0.987483

Total SCF energy

	Value	Units
Total Energy	-381.39477719	Eh
Nuclear Repulsion	207.22188116	Eh
Electronic Energy	-588.61665835	Eh
One Electron Energy	-938.43386106	Eh
Two Electron Energy	349.81720271	Eh
Potential Energy	-760.56583677	Eh
Kinetic Energy	379.17105958	Eh
Virial Ratio	2.00586468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40243	0.06936	-0.33307
y	0.39403	-0.03739	0.35664
z	-0.09918	0.01712	-0.08206
μ [Debye]			1.25778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39477719	Eh
Dispersion correction	-0.00396672	Eh
Final Single Point Energy	-381.36271771	Eh
Nuclear Repulsion	207.22188116	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF6_orca
O	-0.309114	0.774746	2.084565
H	-0.775381	-0.022103	1.733668
H	-0.984314	1.322174	2.486214
H	-1.133705	-1.506901	0.139242
O	-0.445362	-1.697079	-1.371485
H	0.141566	-0.935073	-1.600107
O	1.170986	0.342060	-1.911977
H	0.863378	0.899109	-2.628467
H	0.113549	-2.474035	-1.419665
H	1.222379	0.931518	-1.119414
O	-1.556350	-1.332556	1.015804
H	-2.489453	-1.224426	0.828532
O	1.222261	1.910593	0.230603
H	0.628360	1.523327	0.918745
H	2.089995	1.948096	0.635725

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	0.957546
O1	H2	0.987675
H4	O11	0.988628
O5	H9	0.958313
O5	H6	0.988638
O7	H10	0.989069
O7	H8	0.958271
O11	H12	0.957833
O13	H15	0.958380
O13	H14	0.988045

Total SCF energy

	Value	Units
Total Energy	-381.39479134	Eh
Nuclear Repulsion	207.23181444	Eh
Electronic Energy	-588.62660578	Eh
One Electron Energy	-938.44837586	Eh
Two Electron Energy	349.82177007	Eh
Potential Energy	-760.56685557	Eh
Kinetic Energy	379.17206423	Eh
Virial Ratio	2.00586205

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40658	0.06794	-0.33865
y	0.38801	-0.03790	0.35011
z	-0.10034	0.01683	-0.08351
μ [Debye]			1.25615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39479134	Eh
Dispersion correction	-0.00396809	Eh
Final Single Point Energy	-381.36272723	Eh
Nuclear Repulsion	207.23181444	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF6_orca
O	-0.309423	0.775708	2.085961
H	-0.775617	-0.021361	1.734934
H	-0.984904	1.328078	2.480419
H	-1.130831	-1.504416	0.137902
O	-0.446880	-1.697708	-1.374025
H	0.140669	-0.935878	-1.602200
O	1.170037	0.340867	-1.911020
H	0.860918	0.897858	-2.626973
H	0.112399	-2.474506	-1.421474
H	1.221313	0.931273	-1.119459
O	-1.552886	-1.330487	1.014870
H	-2.487015	-1.228514	0.828950
O	1.221670	1.908892	0.233018
H	0.629619	1.522579	0.923598
H	2.089730	1.947072	0.637488

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	0.957593
O1	H2	0.987864
H4	O11	0.988663
O5	H9	0.958363
O5	H6	0.988768
O7	H10	0.988826
O7	H8	0.958323
O11	H12	0.957894
O13	H15	0.958427
O13	H14	0.988263

Total SCF energy

	Value	Units
Total Energy	-381.39481095	Eh
Nuclear Repulsion	207.27234131	Eh
Electronic Energy	-588.66715227	Eh
One Electron Energy	-938.53043910	Eh
Two Electron Energy	349.86328684	Eh
Potential Energy	-760.56744541	Eh
Kinetic Energy	379.17263445	Eh
Virial Ratio	2.00586059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40682	0.06633	-0.34049
y	0.38925	-0.04000	0.34924
z	-0.10356	0.01670	-0.08686
μ [Debye]			1.25928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481095	Eh
Dispersion correction	-0.00396904	Eh
Final Single Point Energy	-381.36273365	Eh
Nuclear Repulsion	207.27234131	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF6_orca
O	-0.309959	0.777774	2.087206
H	-0.775142	-0.019516	1.735442
H	-0.986997	1.332834	2.475709
H	-1.128823	-1.503228	0.136411
O	-0.447965	-1.698045	-1.376300
H	0.139973	-0.936113	-1.603511
O	1.169327	0.340400	-1.910878
H	0.858712	0.899157	-2.624791
H	0.111284	-2.474839	-1.423490
H	1.221276	0.928807	-1.117885
O	-1.548851	-1.328987	1.014414
H	-2.484407	-1.231452	0.831380
O	1.221783	1.907683	0.234440
H	0.629100	1.519908	0.923926
H	2.089491	1.945082	0.639924

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	0.957813
O1	H2	0.987828
H4	O11	0.988773
O5	H9	0.958329
O5	H6	0.988856
O7	H10	0.988817
O7	H8	0.958312
O11	H12	0.958269
O13	H15	0.958506
O13	H14	0.988450

Total SCF energy

	Value	Units
Total Energy	-381.39482747	Eh
Nuclear Repulsion	207.29802023	Eh
Electronic Energy	-588.69284770	Eh
One Electron Energy	-938.58042863	Eh
Two Electron Energy	349.88758093	Eh
Potential Energy	-760.56654632	Eh
Kinetic Energy	379.17171885	Eh
Virial Ratio	2.00586307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41136	0.06631	-0.34505
y	0.38537	-0.04033	0.34505
z	-0.10375	0.01670	-0.08705
μ [Debye]			1.25990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482747	Eh
Dispersion correction	-0.00397058	Eh
Final Single Point Energy	-381.36273822	Eh
Nuclear Repulsion	207.29802023	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF6_orca
O	-0.309959	0.777774	2.087206
H	-0.775142	-0.019516	1.735442
H	-0.986997	1.332834	2.475709
H	-1.128823	-1.503228	0.136411
O	-0.447965	-1.698045	-1.376300
H	0.139973	-0.936113	-1.603511
O	1.169327	0.340400	-1.910878
H	0.858712	0.899157	-2.624791
H	0.111284	-2.474839	-1.423490
H	1.221276	0.928807	-1.117885
O	-1.548851	-1.328987	1.014414
H	-2.484407	-1.231452	0.831380
O	1.221783	1.907683	0.234440
H	0.629100	1.519908	0.923926
H	2.089491	1.945082	0.639924

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	0.957813
O1	H2	0.987828
H4	O11	0.988773
O5	H9	0.958329
O5	H6	0.988856
O7	H10	0.988817
O7	H8	0.958312
O11	H12	0.958269
O13	H15	0.958506
O13	H14	0.988450

Total SCF energy

	Value	Units
Total Energy	-381.39481806	Eh
Nuclear Repulsion	207.29802023	Eh
Electronic Energy	-588.69283829	Eh
One Electron Energy	-938.57993654	Eh
Two Electron Energy	349.88709825	Eh
Potential Energy	-760.56595392	Eh
Kinetic Energy	379.17113586	Eh
Virial Ratio	2.00586459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41136	0.06631	-0.34505
y	0.38537	-0.04027	0.34510
z	-0.10375	0.01671	-0.08705
μ [Debye]			1.25999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481806	Eh
Dispersion correction	-0.00397058	Eh
Final Single Point Energy	-381.36272881	Eh
Nuclear Repulsion	207.29802023	Eh

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