Prothiofos_CONF12_water

Title:	Prothiofos_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393964
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_CONF12_water
Cl	-1.446371	-2.150771	-1.342688
Cl	-5.368385	1.072577	0.396054
S	3.075714	-0.716502	-0.509026
S	1.271792	0.473347	2.139183
P	1.577793	0.493731	0.243591
O	0.301128	0.042926	-0.673572
O	1.899563	1.898985	-0.443332
C	3.020366	-2.128149	0.654928
C	1.834458	-3.055938	0.476424
C	1.763981	-3.706915	-0.893185
C	-1.001079	0.330972	-0.385289
C	2.614923	2.957368	0.231267
C	-1.948939	-0.647010	-0.672336
C	-1.420003	1.544879	0.139782
C	4.095803	2.689966	0.325031
C	-3.296126	-0.423981	-0.442326
C	-2.763391	1.776619	0.385120
C	-3.689963	0.789885	0.094372
H	3.074475	-1.726076	1.666364
H	3.957996	-2.652886	0.461651
H	1.927056	-3.827233	1.245927
H	0.906279	-2.523618	0.695152
H	1.614839	-2.970519	-1.683011
H	2.682135	-4.253715	-1.115313
H	0.937270	-4.415229	-0.943849
H	2.416031	3.843993	-0.367498
H	2.177902	3.112857	1.219081
H	-0.710309	2.332710	0.350830
H	4.531375	2.493692	-0.654412
H	4.583051	3.574273	0.736376
H	4.323114	1.851531	0.982952
H	-4.020218	-1.192450	-0.675013
H	-3.075115	2.726356	0.796109

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	1.721407
Cl2	C18	1.728591
S3	C8	1.830464
S3	P5	2.067574
S4	P5	1.920240
P5	O6	1.635325
P5	O7	1.596915
O6	C11	1.364485
O7	C12	1.444645
C8	C9	1.516257
C8	H19	1.089768
C8	H20	1.091721
C9	H21	1.093437
C9	C10	1.518080
C9	H22	1.092118
C10	H23	1.090114
C10	H24	1.091484
C10	H25	1.089829
C11	C13	1.391863
C11	C14	1.387360
C12	C15	1.507747
C12	H27	1.091302
C12	H26	1.088201
C13	C16	1.384760
C14	H28	1.081150
C14	C17	1.385130
C15	H31	1.089726
C15	H30	1.090236
C15	H29	1.089750
C16	H32	1.081202
C16	C18	1.384422
C17	H33	1.080779
C17	C18	1.384454

Solvation input


CPCM Dielectric	-0.01670522Eh
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	-2636.99709577	Eh
Nuclear Repulsion	2138.51318102	Eh
Electronic Energy	-4775.51027679	Eh
One Electron Energy	-7889.25070999	Eh
Two Electron Energy	3113.74043320	Eh
Potential Energy	-5268.02054852	Eh
Kinetic Energy	2631.02345275	Eh
Virial Ratio	2.00227046
Dispersion correction	-0.018814222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46766	-30.26726	1.20039
y	-2.30636	2.88886	0.58250
z	3.23114	-3.18364	0.04750
μ [Debye]			3.39357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99709577	Eh
Final Single Point Energy	-2637.01590999
CPCM Dielectric	-0.01670522	Eh
Nuclear Repulsion	2138.51318102	Eh
Dispersion correction	-0.018814222	Eh

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