Prothiofos_CONF164_water

Title:	Prothiofos_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393940
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_CONF164_water
Cl	-1.436231	-1.796628	-1.682946
Cl	-5.421266	0.924779	0.675946
S	2.856849	-0.560751	-0.988532
S	1.030076	0.000903	1.870046
P	1.455829	0.525824	0.071631
O	0.185861	0.492555	-0.960519
O	1.956945	2.023390	-0.164806
C	2.353334	-2.276759	-0.575651
C	3.121140	-2.842996	0.602577
C	2.667413	-4.260759	0.913782
C	-1.109450	0.621193	-0.543129
C	2.767363	2.740680	0.793544
C	-1.998518	-0.404766	-0.839626
C	-1.560958	1.742274	0.135242
C	4.188453	2.240509	0.842387
C	-3.332580	-0.315160	-0.476694
C	-2.888700	1.841824	0.514577
C	-3.761056	0.810138	0.206876
H	2.543834	-2.848158	-1.484943
H	1.276241	-2.301586	-0.406939
H	4.189902	-2.832445	0.378654
H	2.971997	-2.203876	1.474403
H	3.227286	-4.671830	1.753831
H	1.608793	-4.289095	1.176853
H	2.815383	-4.925533	0.061377
H	2.728796	3.775032	0.457596
H	2.293171	2.684991	1.774739
H	-0.881309	2.553284	0.359555
H	4.767881	2.901961	1.486952
H	4.258362	1.234277	1.255119
H	4.651187	2.247315	-0.144403
H	-4.017928	-1.115953	-0.716648
H	-3.231475	2.719270	1.044546

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	1.721812
Cl2	C18	1.729007
S3	C8	1.835397
S3	P5	2.065780
S4	P5	1.921225
P5	O7	1.596785
P5	O6	1.636844
O6	C11	1.366965
O7	C12	1.445585
C8	C9	1.516038
C8	H19	1.090687
C8	H20	1.090509
C9	H22	1.091237
C9	C10	1.520779
C9	H21	1.092019
C10	H23	1.090009
C10	H25	1.091061
C10	H24	1.091185
C11	C14	1.385954
C11	C13	1.389584
C12	C15	1.507333
C12	H26	1.088224
C12	H27	1.091193
C13	C16	1.385449
C14	H28	1.081654
C14	C17	1.384451
C15	H30	1.089834
C15	H29	1.090284
C15	H31	1.089919
C16	H32	1.080995
C16	C18	1.384614
C17	H33	1.080867
C17	C18	1.385663

Solvation input


CPCM Dielectric	-0.01717095Eh
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	-2636.99661673	Eh
Nuclear Repulsion	2120.64691108	Eh
Electronic Energy	-4757.64352781	Eh
One Electron Energy	-7853.56379644	Eh
Two Electron Energy	3095.92026864	Eh
Potential Energy	-5268.01329206	Eh
Kinetic Energy	2631.01667533	Eh
Virial Ratio	2.00227286
Dispersion correction	-0.017880483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.35060	-34.25236	1.09824
y	-5.86024	6.38544	0.52520
z	9.06459	-9.01316	0.05143
μ [Debye]			3.09705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99661673	Eh
Final Single Point Energy	-2637.01449721
CPCM Dielectric	-0.01717095	Eh
Nuclear Repulsion	2120.64691108	Eh
Dispersion correction	-0.017880483	Eh

Report data

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