Prothiofos_CONF207_water

Title:	Prothiofos_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393919
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_CONF207_water
Cl	-1.711057	-0.082978	2.480760
Cl	-5.058929	-0.401763	-1.705462
S	1.310554	-1.141934	-0.569528
S	2.764202	1.028064	1.660793
P	1.545157	0.764177	0.203469
O	0.050653	1.274569	0.624026
O	1.793945	1.610348	-1.126905
C	1.224728	-2.153761	0.962862
C	2.559688	-2.762687	1.343317
C	3.103587	-3.736908	0.313381
C	-1.117514	0.875509	0.033664
C	3.104501	2.031827	-1.568091
C	-2.060760	0.228179	0.823941
C	-1.403338	1.125716	-1.299176
C	3.897594	0.907262	-2.183466
C	-3.281676	-0.162390	0.298869
C	-2.615641	0.732940	-1.840449
C	-3.542941	0.090771	-1.036802
H	0.486180	-2.924277	0.741676
H	0.819208	-1.544566	1.768725
H	3.280743	-1.965925	1.536016
H	2.409735	-3.281562	2.294529
H	4.038889	-4.179031	0.655156
H	2.401473	-4.550588	0.127672
H	3.305940	-3.247502	-0.640118
H	2.905423	2.814832	-2.297373
H	3.637132	2.478606	-0.727280
H	-0.687784	1.639104	-1.925320
H	4.169109	0.146440	-1.451845
H	3.354046	0.431426	-2.999204
H	4.821360	1.317730	-2.592450
H	-4.008828	-0.660344	0.924345
H	-2.827269	0.931060	-2.881410

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	1.721674
Cl2	C18	1.728559
S3	P5	2.070223
S3	C8	1.838309
S4	P5	1.918202
P5	O7	1.596182
P5	O6	1.634292
O6	C11	1.368353
O7	C12	1.445630
C8	H20	1.088568
C8	H19	1.089987
C8	C9	1.515802
C9	H21	1.091734
C9	H22	1.093856
C9	C10	1.518453
C10	H23	1.089529
C10	H25	1.090699
C10	H24	1.090654
C11	C14	1.385915
C11	C13	1.390427
C12	H27	1.090995
C12	C15	1.507425
C12	H26	1.088385
C13	C16	1.385237
C14	C17	1.384532
C14	H28	1.080574
C15	H30	1.089630
C15	H31	1.090457
C15	H29	1.089881
C16	C18	1.384329
C16	H32	1.080707
C17	C18	1.384960
C17	H33	1.080573

Solvation input


CPCM Dielectric	-0.01762457Eh
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	-2636.99566455	Eh
Nuclear Repulsion	2139.16909146	Eh
Electronic Energy	-4776.16475601	Eh
One Electron Energy	-7890.31565800	Eh
Two Electron Energy	3114.15090199	Eh
Potential Energy	-5268.01333185	Eh
Kinetic Energy	2631.01766729	Eh
Virial Ratio	2.00227212
Dispersion correction	-0.018463965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.14273	-33.83749	0.30524
y	-11.87432	11.20821	-0.66611
z	-8.36775	6.79685	-1.57090
μ [Debye]			4.40590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99566455	Eh
Final Single Point Energy	-2637.01412852
CPCM Dielectric	-0.01762457	Eh
Nuclear Repulsion	2139.16909146	Eh
Dispersion correction	-0.018463965	Eh

Report data

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