/6H2O/6Agua-solo/water CONF13_orca

Title:	/6H2O/6Agua-solo/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498722
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 CONF13_orca
O	-1.859161	-1.319590	0.432800
H	-2.747782	-1.201414	0.085459
H	-1.618122	-0.446346	0.796063
H	-1.345617	2.058497	-1.726788
H	-0.754261	-1.100271	-1.065332
H	0.607084	0.325675	1.750615
O	-0.847365	1.157523	1.202442
H	-1.277833	1.849042	1.711273
O	2.305851	-0.777901	-0.554878
H	2.008725	-0.581588	0.361399
H	-0.728638	1.511586	0.286827
H	2.633952	0.063870	-0.887253
O	-0.147282	-0.839863	-1.783888
H	0.745415	-0.888278	-1.377607
O	-0.480618	1.820967	-1.376826
H	-0.360348	0.874390	-1.629283
O	1.378710	-0.240033	1.960767
H	0.988717	-1.083010	2.214399

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	0.976020
O1	H2	0.961384
H4	O15	0.962869
H5	O13	0.975991
H6	O17	0.979590
O7	H11	0.988842
O7	H8	0.960422
O9	H10	0.983049
O9	H12	0.962654
O13	H14	0.981996
O15	H16	0.987019
O17	H18	0.962826

Solvation input


CPCM Dielectric	-0.05935777Eh
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	-457.71783038	Eh
Nuclear Repulsion	298.47237873	Eh
Electronic Energy	-756.19020911	Eh
One Electron Energy	-1225.14248035	Eh
Two Electron Energy	468.95227124	Eh
Potential Energy	-912.59091874	Eh
Kinetic Energy	454.87308836	Eh
Virial Ratio	2.00625392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12167	-0.08927	-2.21094
y	1.48156	0.18622	1.66778
z	0.63171	0.24211	0.87382
μ [Debye]			7.38141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71783038	Eh
Dispersion correction	-0.00600611	Eh
Final Single Point Energy	-457.6759964	Eh
CPCM Dielectric	-0.05935777	Eh
Nuclear Repulsion	298.47237873	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF13_orca
O	-1.859646	-1.321253	0.431300
H	-2.746963	-1.194622	0.082619
H	-1.615463	-0.451611	0.801054
H	-1.348195	2.055618	-1.723815
H	-0.756199	-1.101353	-1.067666
H	0.606777	0.325652	1.749040
O	-0.849190	1.156956	1.201057
H	-1.281795	1.849156	1.709867
O	2.305343	-0.777429	-0.556279
H	2.008367	-0.584430	0.360961
H	-0.722356	1.513631	0.287771
H	2.637682	0.064232	-0.883079
O	-0.148965	-0.839027	-1.785159
H	0.743210	-0.889239	-1.378119
O	-0.481553	1.821392	-1.377112
H	-0.359691	0.874716	-1.629343
O	1.379299	-0.238832	1.958735
H	0.990763	-1.080301	2.218357

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	0.976023
O1	H2	0.961741
H4	O15	0.962358
H5	O13	0.975881
H6	O17	0.979492
O7	H11	0.988633
O7	H8	0.961860
O9	H10	0.983246
O9	H12	0.962102
O13	H14	0.981926
O15	H16	0.987252
O17	H18	0.962514

Solvation input


CPCM Dielectric	-0.05925413Eh
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	-457.71774042	Eh
Nuclear Repulsion	298.46031528	Eh
Electronic Energy	-756.17805570	Eh
One Electron Energy	-1225.12020452	Eh
Two Electron Energy	468.94214882	Eh
Potential Energy	-912.58865971	Eh
Kinetic Energy	454.87091929	Eh
Virial Ratio	2.00625853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10957	-0.08977	-2.19934
y	1.47980	0.18494	1.66474
z	0.65137	0.24304	0.89442
μ [Debye]			7.37054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71774042	Eh
Dispersion correction	-0.00600561	Eh
Final Single Point Energy	-457.67591379	Eh
CPCM Dielectric	-0.05925413	Eh
Nuclear Repulsion	298.46031528	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF13_orca
O	-1.858544	-1.321586	0.432167
H	-2.745142	-1.194091	0.081328
H	-1.614978	-0.450233	0.797920
H	-1.346334	2.056567	-1.722036
H	-0.756653	-1.101213	-1.067841
H	0.608868	0.326574	1.748344
O	-0.847472	1.158038	1.202386
H	-1.282807	1.849271	1.711521
O	2.305253	-0.778560	-0.555040
H	2.007870	-0.582611	0.361523
H	-0.730225	1.511887	0.286960
H	2.640016	0.061616	-0.882444
O	-0.150609	-0.839547	-1.786541
H	0.741921	-0.888582	-1.380296
O	-0.479900	1.820523	-1.376663
H	-0.361504	0.873269	-1.628951
O	1.380509	-0.238614	1.959122
H	0.991157	-1.079452	2.218729

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	0.975887
O1	H2	0.961977
H4	O15	0.962137
H5	O13	0.975853
H6	O17	0.979436
O7	H11	0.988413
O7	H8	0.962568
O9	H10	0.983321
O9	H12	0.961850
O13	H14	0.981860
O15	H16	0.987399
O17	H18	0.962289

Solvation input


CPCM Dielectric	-0.05949804Eh
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	-457.71774427	Eh
Nuclear Repulsion	298.43942366	Eh
Electronic Energy	-756.15716792	Eh
One Electron Energy	-1225.07356970	Eh
Two Electron Energy	468.91640178	Eh
Potential Energy	-912.58890478	Eh
Kinetic Energy	454.87116051	Eh
Virial Ratio	2.00625800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11943	-0.09071	-2.21014
y	1.48368	0.18399	1.66766
z	0.64416	0.24283	0.88699
μ [Debye]			7.38984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71774427	Eh
Dispersion correction	-0.00600526	Eh
Final Single Point Energy	-457.67592705	Eh
CPCM Dielectric	-0.05949804	Eh
Nuclear Repulsion	298.43942366	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF13_orca
O	-1.858544	-1.321586	0.432167
H	-2.745142	-1.194091	0.081328
H	-1.614978	-0.450233	0.797920
H	-1.346334	2.056567	-1.722036
H	-0.756653	-1.101213	-1.067841
H	0.608868	0.326574	1.748344
O	-0.847472	1.158038	1.202386
H	-1.282807	1.849271	1.711521
O	2.305253	-0.778560	-0.555040
H	2.007870	-0.582611	0.361523
H	-0.730225	1.511887	0.286960
H	2.640016	0.061616	-0.882444
O	-0.150609	-0.839547	-1.786541
H	0.741921	-0.888582	-1.380296
O	-0.479900	1.820523	-1.376663
H	-0.361504	0.873269	-1.628951
O	1.380509	-0.238614	1.959122
H	0.991157	-1.079452	2.218729

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	0.975887
O1	H2	0.961977
H4	O15	0.962137
H5	O13	0.975853
H6	O17	0.979436
O7	H11	0.988413
O7	H8	0.962568
O9	H10	0.983321
O9	H12	0.961850
O13	H14	0.981860
O15	H16	0.987399
O17	H18	0.962289

Solvation input


CPCM Dielectric	-0.05946166Eh
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	-457.71779220	Eh
Nuclear Repulsion	298.43942366	Eh
Electronic Energy	-756.15721586	Eh
One Electron Energy	-1225.07405522	Eh
Two Electron Energy	468.91683936	Eh
Potential Energy	-912.58991274	Eh
Kinetic Energy	454.87212054	Eh
Virial Ratio	2.00625598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11943	-0.09053	-2.20996
y	1.48368	0.18360	1.66728
z	0.64416	0.24280	0.88696
μ [Debye]			7.38892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7177922	Eh
Dispersion correction	-0.00600526	Eh
Final Single Point Energy	-457.67597499	Eh
CPCM Dielectric	-0.05946166	Eh
Nuclear Repulsion	298.43942366	Eh

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