/6H2O/6Agua-solo/acidity/water CONF35_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498894
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 CONF35_orca
O	0.592737	0.479229	-0.223152
H	0.856683	1.822449	0.749404
H	0.687204	0.882563	-1.093526
H	-0.964473	0.810417	0.123882
H	0.281565	-1.071288	-0.609918
H	2.914978	-1.413760	-0.297554
O	-2.708537	-1.491784	-0.774089
H	-1.792076	-1.805671	-0.858664
O	0.945613	2.636098	1.311568
H	0.037339	2.931721	1.424595
H	-2.585552	-0.602035	-0.401408
H	2.145742	-0.117778	-0.013472
O	0.075699	-2.026107	-0.837467
H	0.181701	-2.491437	-0.003765
O	-1.925636	0.997756	0.338392
H	-2.002351	0.780767	1.271046
O	3.041693	-0.536146	0.071184

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	0.963926
H2	O9	0.992956
H4	O15	1.002469
H5	O13	1.002915
H6	O17	0.960328
O7	H11	0.972456
O7	H8	0.972409
O9	H10	0.961837
H12	O17	0.992435
O13	H14	0.960639
O15	H16	0.960632

Solvation input


CPCM Dielectric	-0.13302794Eh
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	-457.22132483	Eh
Nuclear Repulsion	274.42331667	Eh
Electronic Energy	-731.64464150	Eh
One Electron Energy	-1187.58902717	Eh
Two Electron Energy	455.94438567	Eh
Potential Energy	-911.70025744	Eh
Kinetic Energy	454.47893261	Eh
Virial Ratio	2.00603415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23423	-0.20614	-0.44037
y	-0.32121	-0.16888	-0.49009
z	0.41911	0.08644	0.50555
μ [Debye]			2.11091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22132483	Eh
Dispersion correction	-0.00541098	Eh
Final Single Point Energy	-457.18305152	Eh
CPCM Dielectric	-0.13302794	Eh
Nuclear Repulsion	274.42331667	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF35_orca
O	0.588819	0.479748	-0.226920
H	0.859091	1.822097	0.745484
H	0.686131	0.882815	-1.096290
H	-0.966899	0.805017	0.118976
H	0.274708	-1.068815	-0.611095
H	2.917356	-1.411090	-0.288693
O	-2.707821	-1.490782	-0.774007
H	-1.791129	-1.805761	-0.857706
O	0.948800	2.630341	1.313191
H	0.042361	2.927597	1.424557
H	-2.584522	-0.602039	-0.398113
H	2.138020	-0.123405	-0.000609
O	0.075199	-2.024787	-0.839531
H	0.186606	-2.492068	-0.006535
O	-1.926049	0.998320	0.337717
H	-2.000497	0.784513	1.272211
O	3.042019	-0.526707	0.064489

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	0.963191
H2	O9	0.991765
H4	O15	1.002588
H5	O13	1.002930
H6	O17	0.960423
O7	H11	0.972812
O7	H8	0.972904
O9	H10	0.960414
H12	O17	0.992020
O13	H14	0.961585
O15	H16	0.961527

Solvation input


CPCM Dielectric	-0.13311427Eh
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	-457.22135014	Eh
Nuclear Repulsion	274.53561386	Eh
Electronic Energy	-731.75696401	Eh
One Electron Energy	-1187.81452879	Eh
Two Electron Energy	456.05756479	Eh
Potential Energy	-911.70296007	Eh
Kinetic Energy	454.48160993	Eh
Virial Ratio	2.00602828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23291	-0.19999	-0.43290
y	-0.33808	-0.16631	-0.50440
z	0.44653	0.08623	0.53276
μ [Debye]			2.16524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22135014	Eh
Dispersion correction	-0.00541509	Eh
Final Single Point Energy	-457.18305235	Eh
CPCM Dielectric	-0.13311427	Eh
Nuclear Repulsion	274.53561386	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF35_orca
O	0.588819	0.479748	-0.226920
H	0.859091	1.822097	0.745484
H	0.686131	0.882815	-1.096290
H	-0.966899	0.805017	0.118976
H	0.274708	-1.068815	-0.611095
H	2.917356	-1.411090	-0.288693
O	-2.707821	-1.490782	-0.774007
H	-1.791129	-1.805761	-0.857706
O	0.948800	2.630341	1.313191
H	0.042361	2.927597	1.424557
H	-2.584522	-0.602039	-0.398113
H	2.138020	-0.123405	-0.000609
O	0.075199	-2.024787	-0.839531
H	0.186606	-2.492068	-0.006535
O	-1.926049	0.998320	0.337717
H	-2.000497	0.784513	1.272211
O	3.042019	-0.526707	0.064489

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	0.963191
H2	O9	0.991765
H4	O15	1.002588
H5	O13	1.002930
H6	O17	0.960423
O7	H11	0.972812
O7	H8	0.972904
O9	H10	0.960414
H12	O17	0.992020
O13	H14	0.961585
O15	H16	0.961527

Solvation input


CPCM Dielectric	-0.13311373Eh
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	-457.22135485	Eh
Nuclear Repulsion	274.53561386	Eh
Electronic Energy	-731.75696871	Eh
One Electron Energy	-1187.81502083	Eh
Two Electron Energy	456.05805212	Eh
Potential Energy	-911.70312986	Eh
Kinetic Energy	454.48177501	Eh
Virial Ratio	2.00602792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23291	-0.19992	-0.43283
y	-0.33808	-0.16617	-0.50426
z	0.44653	0.08593	0.53246
μ [Debye]			2.16446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22135485	Eh
Dispersion correction	-0.00541509	Eh
Final Single Point Energy	-457.18305706	Eh
CPCM Dielectric	-0.13311373	Eh
Nuclear Repulsion	274.53561386	Eh

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