/6H2O/6Agua-solo/water CONF12_orca

Title:	/6H2O/6Agua-solo/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498720
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF12_orca
O	-0.382340	-1.662744	1.607741
H	-0.978480	-2.202686	1.073670
H	-0.834456	-0.784372	1.660554
H	1.795395	0.636262	-0.043930
H	0.277355	-1.059946	-1.560255
H	2.173049	-1.784538	-0.222878
O	-1.565758	0.752760	1.638751
H	-1.374576	1.061932	0.721616
O	-0.881607	1.574666	-0.853739
H	0.054032	1.725210	-0.613702
H	-2.520321	0.617472	1.661392
H	-0.855014	0.740233	-1.360272
O	-0.453462	-0.873888	-2.183491
H	-0.015375	-0.568185	-2.983954
O	1.778128	1.612069	0.022825
H	1.606514	1.780130	0.955030
O	1.479391	-1.116648	-0.221987
H	0.856154	-1.362077	0.509223

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	0.989311
O1	H2	0.965480
H4	O15	0.978240
H5	O13	0.978332
H6	O17	0.962933
O7	H11	0.964368
O7	H8	0.986547
O9	H12	0.976505
O9	H10	0.977600
O13	H14	0.962349
O15	H16	0.962654
O17	H18	0.991629

Solvation input


CPCM Dielectric	-0.05621803Eh
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	-457.71825559	Eh
Nuclear Repulsion	298.72708048	Eh
Electronic Energy	-756.44533608	Eh
One Electron Energy	-1225.64801926	Eh
Two Electron Energy	469.20268319	Eh
Potential Energy	-912.57706672	Eh
Kinetic Energy	454.85881113	Eh
Virial Ratio	2.00628644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19608	0.13428	0.33036
y	-1.47577	-0.20564	-1.68142
z	-0.18621	0.06647	-0.11973
μ [Debye]			4.36615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71825559	Eh
Dispersion correction	-0.00601138	Eh
Final Single Point Energy	-457.67628598	Eh
CPCM Dielectric	-0.05621803	Eh
Nuclear Repulsion	298.72708048	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF12_orca
O	-0.381475	-1.660900	1.609040
H	-0.977076	-2.208551	1.086679
H	-0.837498	-0.785108	1.656381
H	1.795215	0.637453	-0.041451
H	0.275746	-1.060640	-1.564100
H	2.171478	-1.782784	-0.223745
O	-1.566837	0.753296	1.638547
H	-1.372115	1.068429	0.724105
O	-0.881319	1.575516	-0.854100
H	0.054576	1.723531	-0.613097
H	-2.518369	0.610638	1.653531
H	-0.853151	0.740160	-1.359577
O	-0.455637	-0.874043	-2.185896
H	-0.017165	-0.568727	-2.985829
O	1.780667	1.613373	0.025359
H	1.609397	1.781579	0.957188
O	1.477690	-1.115760	-0.223446
H	0.854468	-1.361816	0.507016

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	0.988539
O1	H2	0.963080
H4	O15	0.978312
H5	O13	0.977942
H6	O17	0.962426
O7	H11	0.962283
O7	H8	0.986625
O9	H12	0.976791
O9	H10	0.977696
O13	H14	0.961961
O15	H16	0.962254
O17	H18	0.991223

Solvation input


CPCM Dielectric	-0.05627100Eh
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	-457.71820420	Eh
Nuclear Repulsion	298.67441047	Eh
Electronic Energy	-756.39261467	Eh
One Electron Energy	-1225.53352879	Eh
Two Electron Energy	469.14091413	Eh
Potential Energy	-912.59089642	Eh
Kinetic Energy	454.87269222	Eh
Virial Ratio	2.00625562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19921	0.13233	0.33154
y	-1.48893	-0.20587	-1.69479
z	-0.18470	0.06496	-0.11975
μ [Debye]			4.40001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7182042	Eh
Dispersion correction	-0.00600798	Eh
Final Single Point Energy	-457.67629762	Eh
CPCM Dielectric	-0.056271	Eh
Nuclear Repulsion	298.67441047	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF12_orca
O	-0.381475	-1.660900	1.609040
H	-0.977076	-2.208551	1.086679
H	-0.837498	-0.785108	1.656381
H	1.795215	0.637453	-0.041451
H	0.275746	-1.060640	-1.564100
H	2.171478	-1.782784	-0.223745
O	-1.566837	0.753296	1.638547
H	-1.372115	1.068429	0.724105
O	-0.881319	1.575516	-0.854100
H	0.054576	1.723531	-0.613097
H	-2.518369	0.610638	1.653531
H	-0.853151	0.740160	-1.359577
O	-0.455637	-0.874043	-2.185896
H	-0.017165	-0.568727	-2.985829
O	1.780667	1.613373	0.025359
H	1.609397	1.781579	0.957188
O	1.477690	-1.115760	-0.223446
H	0.854468	-1.361816	0.507016

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	0.988539
O1	H2	0.963080
H4	O15	0.978312
H5	O13	0.977942
H6	O17	0.962426
O7	H11	0.962283
O7	H8	0.986625
O9	H12	0.976791
O9	H10	0.977696
O13	H14	0.961961
O15	H16	0.962254
O17	H18	0.991223

Solvation input


CPCM Dielectric	-0.05627258Eh
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	-457.71816582	Eh
Nuclear Repulsion	298.67441047	Eh
Electronic Energy	-756.39257629	Eh
One Electron Energy	-1225.53148014	Eh
Two Electron Energy	469.13890385	Eh
Potential Energy	-912.58833760	Eh
Kinetic Energy	454.87017178	Eh
Virial Ratio	2.00626111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19921	0.13207	0.33128
y	-1.48893	-0.20601	-1.69494
z	-0.18470	0.06495	-0.11975
μ [Debye]			4.40024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71816582	Eh
Dispersion correction	-0.00600798	Eh
Final Single Point Energy	-457.67625924	Eh
CPCM Dielectric	-0.05627258	Eh
Nuclear Repulsion	298.67441047	Eh

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