/6H2O/6Agua-solo/water CONF49_orca

Title:	/6H2O/6Agua-solo/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498783
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 CONF49_orca
O	-0.010855	-1.757522	1.828764
H	0.384414	-1.950669	0.946343
H	-0.354812	-2.603619	2.131546
H	1.563933	0.902184	-1.068597
H	1.452711	-1.285156	-0.754996
H	-0.283579	2.069982	-0.914815
O	-1.479930	2.127272	0.313118
H	-1.722787	1.194952	0.520541
O	-2.158116	-0.440745	0.828107
H	-1.394358	-0.903435	1.248747
H	-2.260847	2.491623	-0.114662
H	-2.205014	-0.822879	-0.056495
O	0.981865	-2.146753	-0.660547
H	1.685280	-2.804258	-0.618758
O	2.225508	0.244036	-0.747318
H	2.296478	0.415407	0.196881
O	0.411146	2.040312	-1.614470
H	0.864656	2.885749	-1.539304

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	H2	0.986007
O1	H3	0.962218
H4	O15	0.986945
H5	O13	0.986390
H6	O17	0.986428
O7	H8	0.985507
O7	H11	0.962070
O9	H10	0.987090
O9	H12	0.964752
O13	H14	0.963770
O15	H16	0.962246
O17	H18	0.962333

Solvation input


CPCM Dielectric	-0.05793599Eh
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	-457.71195225	Eh
Nuclear Repulsion	281.57621492	Eh
Electronic Energy	-739.28816716	Eh
One Electron Energy	-1191.88351987	Eh
Two Electron Energy	452.59535271	Eh
Potential Energy	-912.59749909	Eh
Kinetic Energy	454.88554684	Eh
Virial Ratio	2.00621344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07228	-0.00809	0.06419
y	-0.45224	0.00084	-0.45139
z	0.06752	0.00452	0.07204
μ [Debye]			1.17327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71195225	Eh
Dispersion correction	-0.0051314	Eh
Final Single Point Energy	-457.67388226	Eh
CPCM Dielectric	-0.05793599	Eh
Nuclear Repulsion	281.57621492	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF49_orca
O	-0.011277	-1.759020	1.827258
H	0.383770	-1.951698	0.944885
H	-0.356334	-2.604885	2.129056
H	1.563303	0.901531	-1.069141
H	1.452685	-1.283224	-0.751975
H	-0.282844	2.069287	-0.913403
O	-1.478546	2.125042	0.313993
H	-1.723398	1.192818	0.520104
O	-2.157662	-0.441017	0.828106
H	-1.393400	-0.903325	1.245088
H	-2.258611	2.491582	-0.113205
H	-2.206670	-0.821286	-0.054737
O	0.981241	-2.144777	-0.659407
H	1.683188	-2.801402	-0.612979
O	2.225812	0.244188	-0.748670
H	2.300358	0.418718	0.194593
O	0.410567	2.039135	-1.614219
H	0.863512	2.884815	-1.541264

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	H2	0.985783
O1	H3	0.962099
H4	O15	0.986772
H5	O13	0.986459
H6	O17	0.986342
O7	H8	0.985635
O7	H11	0.961952
O9	H10	0.985748
O9	H12	0.962506
O13	H14	0.962311
O15	H16	0.962166
O17	H18	0.962110

Solvation input


CPCM Dielectric	-0.05795124Eh
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	-457.71204111	Eh
Nuclear Repulsion	281.70114090	Eh
Electronic Energy	-739.41318202	Eh
One Electron Energy	-1192.12824544	Eh
Two Electron Energy	452.71506342	Eh
Potential Energy	-912.61333788	Eh
Kinetic Energy	454.90129677	Eh
Virial Ratio	2.00617880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07099	-0.00789	0.06310
y	-0.44462	0.00137	-0.44326
z	0.06900	0.00305	0.07206
μ [Debye]			1.15267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71204111	Eh
Dispersion correction	-0.00513436	Eh
Final Single Point Energy	-457.67395621	Eh
CPCM Dielectric	-0.05795124	Eh
Nuclear Repulsion	281.7011409	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF49_orca
O	-0.013250	-1.761420	1.826461
H	0.382919	-1.951532	0.943891
H	-0.358651	-2.608053	2.125481
H	1.564587	0.901921	-1.071325
H	1.451582	-1.278837	-0.749799
H	-0.282436	2.066473	-0.912720
O	-1.475700	2.123104	0.315381
H	-1.719850	1.190363	0.521156
O	-2.158312	-0.440034	0.827511
H	-1.396518	-0.904869	1.244392
H	-2.255960	2.489432	-0.111484
H	-2.209296	-0.820236	-0.054293
O	0.980501	-2.140731	-0.656072
H	1.681923	-2.796852	-0.606728
O	2.227285	0.244602	-0.751129
H	2.305179	0.422570	0.191204
O	0.409802	2.037239	-1.614826
H	0.861895	2.883347	-1.543023

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	H2	0.985912
O1	H3	0.962030
H4	O15	0.986794
H5	O13	0.986693
H6	O17	0.986408
O7	H8	0.985879
O7	H11	0.961881
O9	H10	0.984983
O9	H12	0.961629
O13	H14	0.961729
O15	H16	0.962149
O17	H18	0.961999

Solvation input


CPCM Dielectric	-0.05792886Eh
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	-457.71209180	Eh
Nuclear Repulsion	281.81420962	Eh
Electronic Energy	-739.52630143	Eh
One Electron Energy	-1192.35025990	Eh
Two Electron Energy	452.82395848	Eh
Potential Energy	-912.61758774	Eh
Kinetic Energy	454.90549594	Eh
Virial Ratio	2.00616962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07052	-0.00786	0.06266
y	-0.44264	0.00178	-0.44087
z	0.06833	0.00129	0.06962
μ [Debye]			1.14561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7120918	Eh
Dispersion correction	-0.0051373	Eh
Final Single Point Energy	-457.67397262	Eh
CPCM Dielectric	-0.05792886	Eh
Nuclear Repulsion	281.81420962	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF49_orca
O	-0.013250	-1.761420	1.826461
H	0.382919	-1.951532	0.943891
H	-0.358651	-2.608053	2.125481
H	1.564587	0.901921	-1.071325
H	1.451582	-1.278837	-0.749799
H	-0.282436	2.066473	-0.912720
O	-1.475700	2.123104	0.315381
H	-1.719850	1.190363	0.521156
O	-2.158312	-0.440034	0.827511
H	-1.396518	-0.904869	1.244392
H	-2.255960	2.489432	-0.111484
H	-2.209296	-0.820236	-0.054293
O	0.980501	-2.140731	-0.656072
H	1.681923	-2.796852	-0.606728
O	2.227285	0.244602	-0.751129
H	2.305179	0.422570	0.191204
O	0.409802	2.037239	-1.614826
H	0.861895	2.883347	-1.543023

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	H2	0.985912
O1	H3	0.962030
H4	O15	0.986794
H5	O13	0.986693
H6	O17	0.986408
O7	H8	0.985879
O7	H11	0.961881
O9	H10	0.984983
O9	H12	0.961629
O13	H14	0.961729
O15	H16	0.962149
O17	H18	0.961999

Solvation input


CPCM Dielectric	-0.05794013Eh
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	-457.71206202	Eh
Nuclear Repulsion	281.81420962	Eh
Electronic Energy	-739.52627164	Eh
One Electron Energy	-1192.34977377	Eh
Two Electron Energy	452.82350213	Eh
Potential Energy	-912.61660680	Eh
Kinetic Energy	454.90454478	Eh
Virial Ratio	2.00617166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07052	-0.00779	0.06273
y	-0.44264	0.00172	-0.44093
z	0.06833	0.00057	0.06890
μ [Debye]			1.14550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71206202	Eh
Dispersion correction	-0.0051373	Eh
Final Single Point Energy	-457.67394284	Eh
CPCM Dielectric	-0.05794013	Eh
Nuclear Repulsion	281.81420962	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License