/6H2O/6Agua-solo/water CONF83_orca

Title:	/6H2O/6Agua-solo/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498809
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF83_orca
O	-0.600368	-1.100028	-1.351517
H	0.337526	-1.216202	-1.532775
H	-0.644777	-0.987751	-0.370494
H	-0.173650	2.358282	-1.100074
H	-0.939829	0.489627	-1.891757
H	0.780846	-3.235521	0.327952
O	-0.592484	-0.807722	1.331437
H	-0.117022	-1.642717	1.487171
O	1.271180	1.176439	1.412300
H	0.951099	1.807813	0.725353
H	0.091177	-0.103969	1.400147
H	1.141862	1.637915	2.245873
O	-1.120631	1.420365	-2.164964
H	-2.034285	1.576013	-1.906858
O	0.374539	2.887009	-0.472316
H	1.145231	3.151146	-0.983766
O	0.698362	-3.338216	1.281952
H	-0.061057	-3.921290	1.383403

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	0.988425
O1	H2	0.962287
H4	O15	0.986987
H5	O13	0.986714
H6	O17	0.963050
O7	H11	0.983556
O7	H8	0.973414
O9	H12	0.961523
O9	H10	0.986398
O13	H14	0.962086
O15	H16	0.961933
O17	H18	0.962801

Solvation input


CPCM Dielectric	-0.06187662Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71051250	Eh
Nuclear Repulsion	279.29935353	Eh
Electronic Energy	-737.00986603	Eh
One Electron Energy	-1187.17432667	Eh
Two Electron Energy	450.16446064	Eh
Potential Energy	-912.60604678	Eh
Kinetic Energy	454.89553428	Eh
Virial Ratio	2.00618819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34620	0.07322	0.41942
y	-0.46808	-0.23083	-0.69891
z	-0.24106	-0.01198	-0.25304
μ [Debye]			2.16935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7105125	Eh
Dispersion correction	-0.00521115	Eh
Final Single Point Energy	-457.67300862	Eh
CPCM Dielectric	-0.06187662	Eh
Nuclear Repulsion	279.29935353	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF83_orca
O	-0.602640	-1.096531	-1.352476
H	0.333490	-1.223291	-1.537626
H	-0.642487	-0.994178	-0.370532
H	-0.175701	2.362847	-1.096704
H	-0.941416	0.492546	-1.893809
H	0.793819	-3.249532	0.329006
O	-0.596932	-0.804819	1.331015
H	-0.123433	-1.641096	1.486468
O	1.271636	1.175787	1.412271
H	0.955589	1.806694	0.723249
H	0.089043	-0.103526	1.399519
H	1.135926	1.637296	2.245220
O	-1.120642	1.423984	-2.163605
H	-2.033736	1.580086	-1.903803
O	0.376823	2.890199	-0.471840
H	1.147914	3.148236	-0.985729
O	0.695258	-3.329511	1.283903
H	-0.054781	-3.923986	1.386501

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	0.988068
O1	H2	0.962646
H4	O15	0.986832
H5	O13	0.986148
H6	O17	0.963296
O7	H11	0.983395
O7	H8	0.973512
O9	H12	0.961879
O9	H10	0.986246
O13	H14	0.962084
O15	H16	0.961897
O17	H18	0.962541

Solvation input


CPCM Dielectric	-0.06190879Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71054558	Eh
Nuclear Repulsion	279.29900113	Eh
Electronic Energy	-737.00954671	Eh
One Electron Energy	-1187.20160261	Eh
Two Electron Energy	450.19205590	Eh
Potential Energy	-912.60690096	Eh
Kinetic Energy	454.89635538	Eh
Virial Ratio	2.00618644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36392	0.07528	0.43921
y	-0.52116	-0.23534	-0.75650
z	-0.24703	-0.01095	-0.25798
μ [Debye]			2.31813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71054558	Eh
Dispersion correction	-0.00520621	Eh
Final Single Point Energy	-457.67305598	Eh
CPCM Dielectric	-0.06190879	Eh
Nuclear Repulsion	279.29900113	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF83_orca
O	-0.607879	-1.096405	-1.355005
H	0.326462	-1.232302	-1.543442
H	-0.642670	-0.983220	-0.374384
H	-0.172045	2.364941	-1.097100
H	-0.942812	0.495660	-1.894943
H	0.807728	-3.259932	0.334591
O	-0.600834	-0.807638	1.329828
H	-0.123629	-1.642795	1.481797
O	1.270407	1.174452	1.411213
H	0.955323	1.806924	0.723542
H	0.082861	-0.104267	1.399113
H	1.130484	1.633498	2.244979
O	-1.121831	1.427632	-2.162458
H	-2.033778	1.584405	-1.899020
O	0.379591	2.893619	-0.472907
H	1.152721	3.147060	-0.986011
O	0.696395	-3.325016	1.289408
H	-0.048761	-3.925397	1.391770

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	0.987744
O1	H2	0.962793
H4	O15	0.986620
H5	O13	0.985994
H6	O17	0.963487
O7	H11	0.983346
O7	H8	0.973810
O9	H12	0.962012
O9	H10	0.985997
O13	H14	0.962094
O15	H16	0.961893
O17	H18	0.962389

Solvation input


CPCM Dielectric	-0.06202692Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71054134	Eh
Nuclear Repulsion	279.20527244	Eh
Electronic Energy	-736.91581378	Eh
One Electron Energy	-1187.02353986	Eh
Two Electron Energy	450.10772608	Eh
Potential Energy	-912.60717508	Eh
Kinetic Energy	454.89663374	Eh
Virial Ratio	2.00618582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38304	0.07706	0.46010
y	-0.53996	-0.23983	-0.77979
z	-0.24910	-0.00970	-0.25880
μ [Debye]			2.39354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71054134	Eh
Dispersion correction	-0.00520114	Eh
Final Single Point Energy	-457.67307215	Eh
CPCM Dielectric	-0.06202692	Eh
Nuclear Repulsion	279.20527244	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF83_orca
O	-0.607879	-1.096405	-1.355005
H	0.326462	-1.232302	-1.543442
H	-0.642670	-0.983220	-0.374384
H	-0.172045	2.364941	-1.097100
H	-0.942812	0.495660	-1.894943
H	0.807728	-3.259932	0.334591
O	-0.600834	-0.807638	1.329828
H	-0.123629	-1.642795	1.481797
O	1.270407	1.174452	1.411213
H	0.955323	1.806924	0.723542
H	0.082861	-0.104267	1.399113
H	1.130484	1.633498	2.244979
O	-1.121831	1.427632	-2.162458
H	-2.033778	1.584405	-1.899020
O	0.379591	2.893619	-0.472907
H	1.152721	3.147060	-0.986011
O	0.696395	-3.325016	1.289408
H	-0.048761	-3.925397	1.391770

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	0.987744
O1	H2	0.962793
H4	O15	0.986620
H5	O13	0.985994
H6	O17	0.963487
O7	H11	0.983346
O7	H8	0.973810
O9	H12	0.962012
O9	H10	0.985997
O13	H14	0.962094
O15	H16	0.961893
O17	H18	0.962389

Solvation input


CPCM Dielectric	-0.06202694Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71054330	Eh
Nuclear Repulsion	279.20527244	Eh
Electronic Energy	-736.91581575	Eh
One Electron Energy	-1187.02355797	Eh
Two Electron Energy	450.10774222	Eh
Potential Energy	-912.60727175	Eh
Kinetic Energy	454.89672844	Eh
Virial Ratio	2.00618561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38304	0.07706	0.46010
y	-0.53996	-0.23980	-0.77977
z	-0.24910	-0.00970	-0.25880
μ [Debye]			2.39349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7105433	Eh
Dispersion correction	-0.00520114	Eh
Final Single Point Energy	-457.67307411	Eh
CPCM Dielectric	-0.06202694	Eh
Nuclear Repulsion	279.20527244	Eh

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