Prothiofos_CONF141_octanol

Title:	Prothiofos_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394260
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_CONF141_octanol
Cl	-0.792110	2.716641	0.196314
Cl	-5.729510	0.630389	-0.202123
S	1.847884	-2.024098	-0.720592
S	0.396392	-0.594642	2.019816
P	1.107567	-0.346032	0.260148
O	0.057832	0.135174	-0.901874
O	2.225013	0.787485	0.211287
C	2.793003	-2.818678	0.630309
C	4.040526	-2.076447	1.072958
C	5.051643	-1.838478	-0.035457
C	-1.288032	0.229046	-0.704460
C	2.803704	1.281306	-1.015122
C	-1.833098	1.405649	-0.204077
C	-2.119187	-0.826490	-1.038225
C	4.107253	1.959621	-0.683750
C	-3.202613	1.537393	-0.047688
C	-3.490848	-0.709337	-0.889722
C	-4.018269	0.472059	-0.392677
H	3.048247	-3.797310	0.219267
H	2.106957	-2.983454	1.461393
H	3.768286	-1.133229	1.551323
H	4.496705	-2.686184	1.857923
H	5.946470	-1.353910	0.355358
H	5.360869	-2.778613	-0.496644
H	4.650353	-1.202381	-0.825343
H	2.965625	0.456882	-1.714547
H	2.103643	1.982869	-1.472145
H	-1.692163	-1.741165	-1.429054
H	3.963427	2.793578	0.003822
H	4.823464	1.264838	-0.244528
H	4.543904	2.355832	-1.600478
H	-3.621449	2.456034	0.339319
H	-4.135404	-1.535028	-1.157666

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	1.721241
Cl2	C18	1.729082
S3	P5	2.079862
S3	C8	1.830175
S4	P5	1.914160
P5	O6	1.638230
P5	O7	1.592462
O6	C11	1.363501
O7	C12	1.443198
C8	H20	1.090188
C8	C9	1.517616
C8	H19	1.091708
C9	H21	1.092066
C9	H22	1.093640
C9	C10	1.519069
C10	H23	1.090072
C10	H24	1.091864
C10	H25	1.090675
C11	C13	1.389919
C11	C14	1.384332
C12	C15	1.506373
C12	H26	1.093201
C12	H27	1.091396
C13	C16	1.384697
C14	C17	1.384641
C14	H28	1.082463
C15	H29	1.090379
C15	H30	1.090228
C15	H31	1.089971
C16	H32	1.081249
C16	C18	1.385370
C17	H33	1.081209
C17	C18	1.385974

Solvation input


CPCM Dielectric	-0.01683758Eh
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	-2637.01213365	Eh
Nuclear Repulsion	2131.91077393	Eh
Electronic Energy	-4768.92290758	Eh
One Electron Energy	-7876.04901654	Eh
Two Electron Energy	3107.12610896	Eh
Potential Energy	-5268.02184277	Eh
Kinetic Energy	2631.00970912	Eh
Virial Ratio	2.00228141
Dispersion correction	-0.018765920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.16584	-42.64567	1.52017
y	-11.93573	11.25336	-0.68236
z	-3.09463	1.69359	-1.40103
μ [Debye]			5.53355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01213365	Eh
Final Single Point Energy	-2637.03089957
CPCM Dielectric	-0.01683758	Eh
Nuclear Repulsion	2131.91077393	Eh
Dispersion correction	-0.018765920	Eh

Report data

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