Prothiofos_CONF418_octanol

Title:	Prothiofos_CONF418_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394131
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_CONF418_octanol
Cl	-1.567099	-1.737325	1.395548
Cl	-4.971860	0.880934	-1.822805
S	1.417495	-0.929816	-0.965114
S	2.859408	0.236749	1.914219
P	1.554738	0.506203	0.536101
O	0.063796	0.675483	1.168909
O	1.637215	1.872067	-0.292075
C	2.444458	-2.295176	-0.311242
C	1.766316	-3.157540	0.734477
C	2.701010	-4.261276	1.208297
C	-1.082455	0.729161	0.422054
C	2.828327	2.236805	-1.018517
C	-1.958255	-0.351441	0.456591
C	-1.424185	1.860070	-0.303477
C	2.713753	3.686660	-1.408647
C	-3.160062	-0.311616	-0.231533
C	-2.620186	1.911569	-0.998952
C	-3.474684	0.822551	-0.961251
H	3.376753	-1.866472	0.057373
H	2.685510	-2.878218	-1.202960
H	1.469235	-2.540915	1.584069
H	0.853634	-3.588677	0.318991
H	3.014667	-4.905531	0.384589
H	3.600711	-3.849724	1.669155
H	2.211108	-4.892395	1.950595
H	3.705125	2.072317	-0.387797
H	2.918060	1.596616	-1.898797
H	-0.769610	2.719799	-0.310789
H	3.600751	3.973890	-1.973754
H	1.843290	3.865534	-2.040573
H	2.650926	4.332941	-0.533072
H	-3.835130	-1.155643	-0.195687
H	-2.877623	2.800130	-1.558346

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	1.719104
Cl2	C18	1.728358
S3	P5	2.081978
S3	C8	1.829319
S4	P5	1.916763
P5	O7	1.599457
P5	O6	1.628499
O6	C11	1.369148
O7	C12	1.442047
C8	C9	1.515611
C8	H20	1.092339
C8	H19	1.090339
C9	C10	1.521970
C9	H21	1.091004
C9	H22	1.091557
C10	H24	1.091433
C10	H25	1.090560
C10	H23	1.091760
C11	C14	1.386409
C11	C13	1.391373
C12	C15	1.505792
C12	H26	1.092538
C12	H27	1.092148
C13	C16	1.385439
C14	H28	1.080581
C14	C17	1.384470
C15	H31	1.090072
C15	H30	1.090428
C15	H29	1.090235
C16	H32	1.081380
C16	C18	1.384850
C17	C18	1.384756
C17	H33	1.081081

Solvation input


CPCM Dielectric	-0.01508227Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01165514	Eh
Nuclear Repulsion	2133.27206952	Eh
Electronic Energy	-4770.28372466	Eh
One Electron Energy	-7878.53312408	Eh
Two Electron Energy	3108.24939942	Eh
Potential Energy	-5268.01625063	Eh
Kinetic Energy	2631.00459549	Eh
Virial Ratio	2.00228318
Dispersion correction	-0.017927260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52494	-29.99762	0.52732
y	-3.59630	3.79486	0.19856
z	-4.18846	2.49114	-1.69733
μ [Debye]			4.54578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01165514	Eh
Final Single Point Energy	-2637.0295824
CPCM Dielectric	-0.01508227	Eh
Nuclear Repulsion	2133.27206952	Eh
Dispersion correction	-0.017927260	Eh

Report data

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