Phorate_CONF500_water

Title:	Phorate_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310495
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF500_water
S	0.923159	0.619966	0.821376
S	1.921927	-1.151064	-1.513543
S	-2.105432	0.685894	2.011906
P	-1.103239	0.492728	0.381254
O	-1.415191	1.510772	-0.809536
O	-1.308137	-0.840210	-0.478324
C	-1.826811	2.872181	-0.570823
C	-1.147856	-2.131895	0.140362
C	1.697228	0.499342	-0.836472
C	3.519916	-1.628131	-0.793665
C	-0.722873	3.741752	-0.021827
C	-1.394931	-3.186495	-0.905540
C	3.512413	-1.821486	0.709144
H	-2.692575	2.873084	0.093967
H	-2.152408	3.230837	-1.545397
H	-1.858458	-2.224068	0.964682
H	-0.137210	-2.217702	0.545780
H	1.109756	1.081430	-1.544995
H	2.663152	0.998714	-0.743417
H	3.774653	-2.562733	-1.296907
H	4.268988	-0.893207	-1.093054
H	0.170025	3.702578	-0.646027
H	-1.073034	4.774236	-0.003109
H	-0.448848	3.468576	0.996689
H	-1.298706	-4.170327	-0.446358
H	-2.398696	-3.110689	-1.323989
H	-0.669475	-3.121652	-1.716235
H	2.737673	-2.523153	1.017715
H	4.476847	-2.216136	1.034151
H	3.351164	-0.884092	1.240856

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P4	2.077543
S1	C9	1.833628
S2	C10	1.816421
S2	C9	1.797986
S3	P4	1.923728
P4	O6	1.599244
P4	O5	1.597407
O5	C7	1.442168
O6	C8	1.441150
C7	C11	1.508718
C7	H14	1.091556
C7	H15	1.088321
C8	C12	1.505702
C8	H17	1.092306
C8	H16	1.092225
C9	H19	1.091348
C9	H18	1.089015
C10	C13	1.515215
C10	H20	1.091615
C10	H21	1.091263
C11	H23	1.090406
C11	H22	1.090150
C11	H24	1.089536
C12	H26	1.090133
C12	H25	1.089969
C12	H27	1.089824
C13	H29	1.091564
C13	H28	1.089851
C13	H30	1.089691

Solvation input


CPCM Dielectric	-0.02047289Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.55375430	Eh
Nuclear Repulsion	1435.29931922	Eh
Electronic Energy	-3398.85307351	Eh
One Electron Energy	-5562.18872230	Eh
Two Electron Energy	2163.33564879	Eh
Potential Energy	-3922.31317174	Eh
Kinetic Energy	1958.75941745	Eh
Virial Ratio	2.00244764
Dispersion correction	-0.014398909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16510	-8.35858	1.80652
y	-4.41236	4.55108	0.13872
z	-4.68211	3.67263	-1.00948
μ [Debye]			5.27191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.5537543	Eh
CPCM Dielectric	-0.02047289	Eh
Nuclear Repulsion	1435.29931922	Eh
Dispersion correction	-0.014398909	Eh

Report data

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