Prothiofos_CONF464_octanol

Title:	Prothiofos_CONF464_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394110
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_CONF464_octanol
Cl	-1.113047	2.765526	0.477690
Cl	-5.105742	-0.809596	0.171639
S	2.429275	-1.438006	-1.037168
S	1.331058	0.161125	1.778553
P	1.696398	0.266875	-0.102776
O	0.413293	0.747151	-1.011635
O	2.766128	1.325147	-0.621918
C	2.288675	-2.705326	0.273430
C	0.908070	-3.319405	0.392365
C	0.870866	-4.365384	1.496284
C	-0.863178	0.364503	-0.723590
C	2.669771	2.723771	-0.257777
C	-1.699422	1.227755	-0.023467
C	-1.352134	-0.856608	-1.158317
C	4.052815	3.317088	-0.295864
C	-3.010656	0.874406	0.249136
C	-2.658791	-1.227086	-0.887204
C	-3.473694	-0.359129	-0.179043
H	2.623189	-2.264323	1.212442
H	3.028489	-3.454716	-0.015527
H	0.175170	-2.538874	0.605955
H	0.625098	-3.769287	-0.561797
H	1.090911	-3.922061	2.469023
H	-0.115308	-4.826367	1.560635
H	1.595860	-5.162598	1.322187
H	2.005031	3.220001	-0.965911
H	2.239714	2.816947	0.741802
H	-0.710702	-1.519579	-1.723981
H	4.494754	3.250493	-1.290203
H	3.992844	4.372270	-0.027629
H	4.716894	2.828399	0.417261
H	-3.655074	1.552651	0.791342
H	-3.029916	-2.183279	-1.228812

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	1.720388
Cl2	C18	1.729011
S3	P5	2.077695
S3	C8	1.828534
S4	P5	1.919389
P5	O7	1.591782
P5	O6	1.644095
O6	C11	1.363366
O7	C12	1.448459
C8	C9	1.515688
C8	H19	1.090012
C8	H20	1.091974
C9	H22	1.092196
C9	H21	1.091784
C9	C10	1.521214
C10	H24	1.090498
C10	H23	1.091410
C10	H25	1.091548
C11	C13	1.390928
C11	C14	1.385344
C12	H27	1.092149
C12	C15	1.505419
C12	H26	1.090677
C13	C16	1.385100
C14	H28	1.082100
C14	C17	1.384958
C15	H29	1.090163
C15	H30	1.090392
C15	H31	1.090122
C16	H32	1.081332
C16	C18	1.385406
C17	H33	1.081080
C17	C18	1.385247

Solvation input


CPCM Dielectric	-0.01442939Eh
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	-2637.01144543	Eh
Nuclear Repulsion	2139.32204098	Eh
Electronic Energy	-4776.33348641	Eh
One Electron Energy	-7890.72713151	Eh
Two Electron Energy	3114.39364511	Eh
Potential Energy	-5268.02624788	Eh
Kinetic Energy	2631.01480245	Eh
Virial Ratio	2.00227921
Dispersion correction	-0.018425197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.80375	-24.41875	0.38500
y	-13.86667	13.27151	-0.59516
z	2.05197	-2.64240	-0.59042
μ [Debye]			2.34485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01144543	Eh
Final Single Point Energy	-2637.02987062
CPCM Dielectric	-0.01442939	Eh
Nuclear Repulsion	2139.32204098	Eh
Dispersion correction	-0.018425197	Eh

Report data

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