Prothiofos_CONF345_water

Title:	Prothiofos_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393871
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF345_water
Cl	-1.222707	-1.690706	-1.874205
Cl	-5.378431	1.033634	0.156750
S	3.145732	-0.614589	-0.083523
S	1.009969	-0.126978	2.539723
P	1.540065	0.380103	0.767895
O	0.390629	0.176120	-0.388366
O	1.938619	1.917119	0.656745
C	2.953360	-2.286572	0.642886
C	1.817039	-3.110053	0.068847
C	1.936927	-3.371400	-1.422059
C	-0.938771	0.416888	-0.215839
C	2.364379	2.551134	-0.577248
C	-1.829328	-0.417216	-0.886219
C	-1.437286	1.455065	0.557479
C	3.818079	2.940677	-0.484319
C	-3.196825	-0.228602	-0.784232
C	-2.803416	1.647231	0.677446
C	-3.672122	0.801623	0.009860
H	2.867201	-2.169315	1.723366
H	3.917426	-2.757581	0.441066
H	1.824089	-4.059997	0.609673
H	0.859241	-2.639737	0.300039
H	1.885909	-2.447819	-1.999347
H	2.883269	-3.861458	-1.659117
H	1.132927	-4.020618	-1.768560
H	2.184300	1.899383	-1.434591
H	1.728528	3.426957	-0.696396
H	-0.768349	2.136056	1.066039
H	4.470151	2.071724	-0.395346
H	4.099021	3.476005	-1.391208
H	4.000219	3.600115	0.363906
H	-3.874994	-0.883247	-1.313677
H	-3.177513	2.457785	1.286643

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.722174
Cl2	C18	1.728264
S3	C8	1.833086
S3	P5	2.071833
S4	P5	1.917683
P5	O6	1.643092
P5	O7	1.591734
O6	C11	1.361998
O7	C12	1.451201
C8	H20	1.091789
C8	H19	1.090234
C8	C9	1.516202
C9	C10	1.518379
C9	H21	1.093131
C9	H22	1.091798
C10	H24	1.091749
C10	H23	1.090351
C10	H25	1.089937
C11	C14	1.387209
C11	C13	1.392204
C12	H27	1.088838
C12	C15	1.507854
C12	H26	1.091900
C13	C16	1.384205
C14	C17	1.384786
C14	H28	1.081600
C15	H31	1.089734
C15	H29	1.090043
C15	H30	1.089932
C16	H32	1.081104
C16	C18	1.384866
C17	H33	1.080772
C17	C18	1.383970

Solvation input


CPCM Dielectric	-0.01888756Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99590237	Eh
Nuclear Repulsion	2139.28441290	Eh
Electronic Energy	-4776.28031527	Eh
One Electron Energy	-7890.48323225	Eh
Two Electron Energy	3114.20291698	Eh
Potential Energy	-5268.00194101	Eh
Kinetic Energy	2631.00603863	Eh
Virial Ratio	2.00227664
Dispersion correction	-0.018761458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.04922	-29.00880	1.04043
y	-2.91900	3.34818	0.42918
z	-3.37971	2.10801	-1.27170
μ [Debye]			4.31648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99590237	Eh
Final Single Point Energy	-2637.01466383
CPCM Dielectric	-0.01888756	Eh
Nuclear Repulsion	2139.2844129	Eh
Dispersion correction	-0.018761458	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License