Prothiofos_CONF311_octanol

Title:	Prothiofos_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394180
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_CONF311_octanol
Cl	-0.877487	2.091972	-2.045672
Cl	-5.523667	1.328764	0.527250
S	2.678757	-0.981260	-1.077864
S	0.990705	-1.143151	1.902732
P	1.170916	-0.318629	0.174437
O	-0.116950	-0.480512	-0.821396
O	1.338787	1.265064	0.143570
C	2.945073	-2.704123	-0.509629
C	4.066255	-2.814502	0.504506
C	4.331745	-4.264597	0.877058
C	-1.364396	-0.044650	-0.467446
C	2.019454	2.015884	1.167721
C	-1.849838	1.152852	-0.982364
C	-2.177283	-0.819334	0.343963
C	3.520946	1.921881	1.056752
C	-3.132043	1.581915	-0.678231
C	-3.460821	-0.403880	0.654128
C	-3.922956	0.798664	0.145636
H	3.179782	-3.258420	-1.419637
H	2.006570	-3.102568	-0.124287
H	4.973525	-2.366658	0.093278
H	3.805303	-2.241316	1.395552
H	3.451039	-4.733133	1.318956
H	4.619903	-4.855240	0.006075
H	5.141265	-4.335445	1.604065
H	1.682641	3.041190	1.023068
H	1.674586	1.684537	2.149282
H	-1.809975	-1.763412	0.721624
H	3.966479	2.606816	1.779456
H	3.891675	0.921644	1.280296
H	3.871691	2.209458	0.065539
H	-3.502676	2.513170	-1.083875
H	-4.088638	-1.018027	1.284479

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	1.719894
Cl2	C18	1.728847
S3	C8	1.833595
S3	P5	2.069039
S4	P5	1.923361
P5	O6	1.635998
P5	O7	1.592864
O6	C11	1.367983
O7	C12	1.440807
C8	C9	1.515817
C8	H19	1.091077
C8	H20	1.089970
C9	H21	1.092159
C9	C10	1.520544
C9	H22	1.091147
C10	H25	1.090358
C10	H23	1.091074
C10	H24	1.091103
C11	C14	1.385390
C11	C13	1.390973
C12	H26	1.088862
C12	C15	1.508519
C12	H27	1.091873
C13	C16	1.385872
C14	C17	1.384296
C14	H28	1.081123
C15	H31	1.090058
C15	H30	1.089902
C15	H29	1.090842
C16	C18	1.384840
C16	H32	1.081273
C17	C18	1.385007
C17	H33	1.081052

Solvation input


CPCM Dielectric	-0.01369376Eh
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	-2637.00980525	Eh
Nuclear Repulsion	2106.89351012	Eh
Electronic Energy	-4743.90331536	Eh
One Electron Energy	-7826.08863521	Eh
Two Electron Energy	3082.18531984	Eh
Potential Energy	-5268.03535874	Eh
Kinetic Energy	2631.02555349	Eh
Virial Ratio	2.00227449
Dispersion correction	-0.017185589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.55041	-37.49070	1.05971
y	-17.96277	17.63235	-0.33042
z	11.23583	-10.98333	0.25250
μ [Debye]			2.89354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00980525	Eh
Final Single Point Energy	-2637.02699084
CPCM Dielectric	-0.01369376	Eh
Nuclear Repulsion	2106.89351012	Eh
Dispersion correction	-0.017185589	Eh

Report data

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