/6H2O/6Agua-solo/acidity/water CONF37_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498898
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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]

17
/6H2O/6Agua-solo/acidity/water CONF37_orca
O	1.455427	-0.652046	0.354542
H	0.497818	0.015666	1.394606
H	2.248270	-1.011869	0.758779
H	0.127954	1.793776	-0.876159
H	0.508406	-1.732944	-0.096222
H	1.725290	0.449629	-0.639801
O	-2.297702	-0.590713	-0.409996
H	-1.575238	-1.252378	-0.430915
O	-0.195551	0.459383	1.982705
H	-1.008837	-0.002637	1.756515
H	-1.843507	0.250604	-0.550476
H	2.290990	1.901685	-0.829136
O	-0.210237	-2.397061	-0.399324
H	-0.414249	-2.910082	0.387432
O	-0.723230	2.032562	-0.453595
H	-0.602699	1.707585	0.452402
O	1.788456	1.230032	-1.299526

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.959938
H2	O9	1.011685
H4	O15	0.979844
H5	O13	1.024388
H6	O17	1.023844
O7	H8	0.979894
O7	H11	0.966355
O9	H10	0.962319
H12	O17	0.961730
O13	H14	0.961143
O15	H16	0.970035

Solvation input


CPCM Dielectric	-0.12729852Eh
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	-457.22754953	Eh
Nuclear Repulsion	290.67456227	Eh
Electronic Energy	-747.90211180	Eh
One Electron Energy	-1220.75891479	Eh
Two Electron Energy	472.85680299	Eh
Potential Energy	-911.68868817	Eh
Kinetic Energy	454.46113863	Eh
Virial Ratio	2.00608723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.92354	-0.26828	1.65526
y	-0.79112	0.16506	-0.62606
z	1.46184	-0.17006	1.29178
μ [Debye]			5.56912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22754953	Eh
Dispersion correction	-0.00593847	Eh
Final Single Point Energy	-457.18659785	Eh
CPCM Dielectric	-0.12729852	Eh
Nuclear Repulsion	290.67456227	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF37_orca
O	1.454572	-0.650545	0.356092
H	0.495700	0.011013	1.395931
H	2.248634	-1.010766	0.758225
H	0.127050	1.796088	-0.872550
H	0.508574	-1.731657	-0.094683
H	1.723335	0.449819	-0.638385
O	-2.296726	-0.586432	-0.431565
H	-1.578125	-1.253410	-0.425097
O	-0.196649	0.465188	1.978187
H	-1.009639	-0.002422	1.762454
H	-1.831080	0.253915	-0.541426
H	2.291576	1.899501	-0.837345
O	-0.209119	-2.396248	-0.399402
H	-0.412283	-2.911066	0.386666
O	-0.727150	2.026101	-0.450251
H	-0.602124	1.704978	0.456906
O	1.784811	1.227135	-1.301925

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960211
H2	O9	1.012247
H4	O15	0.980255
H5	O13	1.024509
H6	O17	1.023858
O7	H8	0.980453
O7	H11	0.966995
O9	H10	0.962368
H12	O17	0.961624
O13	H14	0.961362
O15	H16	0.970405

Solvation input


CPCM Dielectric	-0.12796463Eh
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	-457.22769193	Eh
Nuclear Repulsion	290.82194568	Eh
Electronic Energy	-748.04963761	Eh
One Electron Energy	-1221.06463721	Eh
Two Electron Energy	473.01499960	Eh
Potential Energy	-911.68754412	Eh
Kinetic Energy	454.45985219	Eh
Virial Ratio	2.00609039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.94121	-0.26085	1.68037
y	-0.79836	0.16847	-0.62989
z	1.51819	-0.16475	1.35344
μ [Debye]			5.71321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22769193	Eh
Dispersion correction	-0.00594284	Eh
Final Single Point Energy	-457.1866091	Eh
CPCM Dielectric	-0.12796463	Eh
Nuclear Repulsion	290.82194568	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF37_orca
O	1.454572	-0.650545	0.356092
H	0.495700	0.011013	1.395931
H	2.248634	-1.010766	0.758225
H	0.127050	1.796088	-0.872550
H	0.508574	-1.731657	-0.094683
H	1.723335	0.449819	-0.638385
O	-2.296726	-0.586432	-0.431565
H	-1.578125	-1.253410	-0.425097
O	-0.196649	0.465188	1.978187
H	-1.009639	-0.002422	1.762454
H	-1.831080	0.253915	-0.541426
H	2.291576	1.899501	-0.837345
O	-0.209119	-2.396248	-0.399402
H	-0.412283	-2.911066	0.386666
O	-0.727150	2.026101	-0.450251
H	-0.602124	1.704978	0.456906
O	1.784811	1.227135	-1.301925

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960211
H2	O9	1.012247
H4	O15	0.980255
H5	O13	1.024509
H6	O17	1.023858
O7	H8	0.980453
O7	H11	0.966995
O9	H10	0.962368
H12	O17	0.961624
O13	H14	0.961362
O15	H16	0.970405

Solvation input


CPCM Dielectric	-0.12796252Eh
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	-457.22766648	Eh
Nuclear Repulsion	290.82194568	Eh
Electronic Energy	-748.04961216	Eh
One Electron Energy	-1221.06319707	Eh
Two Electron Energy	473.01358491	Eh
Potential Energy	-911.68589068	Eh
Kinetic Energy	454.45822420	Eh
Virial Ratio	2.00609394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.94121	-0.26103	1.68019
y	-0.79836	0.16843	-0.62993
z	1.51819	-0.16517	1.35302
μ [Debye]			5.71226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22766648	Eh
Dispersion correction	-0.00594284	Eh
Final Single Point Energy	-457.18658365	Eh
CPCM Dielectric	-0.12796252	Eh
Nuclear Repulsion	290.82194568	Eh

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