Prothiofos_CONF626_octanol

Title:	Prothiofos_CONF626_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394031
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_CONF626_octanol
Cl	-0.502546	0.903601	-2.373906
Cl	-5.381555	-0.116077	-0.366022
S	1.331830	-1.326635	-0.314128
S	1.272508	-0.187584	2.892746
P	1.412335	0.250950	1.031827
O	0.260375	1.232962	0.410772
O	2.705383	1.124161	0.731237
C	2.286942	-2.598881	0.606304
C	2.863493	-3.607480	-0.373811
C	3.922493	-3.030725	-1.299011
C	-1.048325	0.876953	0.263014
C	3.091946	1.582369	-0.584296
C	-1.552098	0.710737	-1.022706
C	-1.891503	0.736388	1.353054
C	2.766642	3.042907	-0.769365
C	-2.887751	0.407640	-1.226068
C	-3.228447	0.427948	1.165101
C	-3.712816	0.264028	-0.122455
H	1.611474	-3.073602	1.315293
H	3.086077	-2.113293	1.165432
H	3.300465	-4.406216	0.230641
H	2.061098	-4.071773	-0.952543
H	3.511902	-2.278353	-1.973400
H	4.727718	-2.561522	-0.730436
H	4.365742	-3.813776	-1.914653
H	4.166386	1.412480	-0.643430
H	2.622790	0.970606	-1.357730
H	-1.507807	0.883594	2.353451
H	3.165308	3.370123	-1.730164
H	1.693876	3.229495	-0.774222
H	3.225403	3.656576	0.005938
H	-3.271581	0.284330	-2.229457
H	-3.881282	0.322477	2.020276

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	1.721772
Cl2	C18	1.728726
S3	P5	2.075295
S3	C8	1.837946
S4	P5	1.916998
P5	O6	1.636175
P5	O7	1.588970
O6	C11	1.364284
O7	C12	1.445688
C8	H20	1.089512
C8	C9	1.519970
C8	H19	1.088247
C9	H21	1.092834
C9	C10	1.519909
C9	H22	1.092857
C10	H24	1.091703
C10	H25	1.090254
C10	H23	1.090619
C11	C13	1.390860
C11	C14	1.385242
C12	H26	1.089395
C12	C15	1.507728
C12	H27	1.092045
C13	C16	1.384627
C14	H28	1.081520
C14	C17	1.384876
C15	H30	1.088883
C15	H29	1.090477
C15	H31	1.090021
C16	H32	1.081351
C16	C18	1.385395
C17	H33	1.081037
C17	C18	1.385382

Solvation input


CPCM Dielectric	-0.01539058Eh
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	-2637.00926815	Eh
Nuclear Repulsion	2136.78363242	Eh
Electronic Energy	-4773.79290056	Eh
One Electron Energy	-7885.43191472	Eh
Two Electron Energy	3111.63901415	Eh
Potential Energy	-5268.02454592	Eh
Kinetic Energy	2631.01527777	Eh
Virial Ratio	2.00227820
Dispersion correction	-0.017717173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.62000	-32.79394	0.82606
y	-8.95589	8.49622	-0.45967
z	-2.38757	1.13276	-1.25481
μ [Debye]			3.99331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00926815	Eh
Final Single Point Energy	-2637.02698532
CPCM Dielectric	-0.01539058	Eh
Nuclear Repulsion	2136.78363242	Eh
Dispersion correction	-0.017717173	Eh

Report data

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