Prothiofos_CONF210_octanol

Title:	Prothiofos_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394217
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_CONF210_octanol
Cl	-1.083162	2.955963	-0.895179
Cl	-5.622243	0.357299	0.335076
S	1.617969	-2.104396	-0.919080
S	0.993097	-0.345402	1.964243
P	1.324174	-0.307298	0.073052
O	0.113034	0.330749	-0.825298
O	2.522196	0.594671	-0.456960
C	2.308152	-3.210277	0.368557
C	3.820899	-3.325883	0.351767
C	4.560111	-2.037423	0.666067
C	-1.208870	0.292375	-0.508151
C	2.719974	1.945630	0.025862
C	-1.914562	1.490953	-0.533518
C	-1.876270	-0.884360	-0.206550
C	3.939410	2.007471	0.908980
C	-3.275972	1.518425	-0.282459
C	-3.235229	-0.870400	0.058899
C	-3.923319	0.331046	0.016697
H	1.845557	-4.175613	0.160793
H	1.932534	-2.874741	1.336651
H	4.075602	-4.086570	1.095845
H	4.148703	-3.722143	-0.612027
H	4.221281	-1.599274	1.606409
H	5.631106	-2.222935	0.755694
H	4.428501	-1.294928	-0.120710
H	2.840635	2.563006	-0.863992
H	1.835706	2.302606	0.557955
H	-1.342732	-1.825868	-0.196216
H	4.095548	3.038465	1.229278
H	3.817395	1.394902	1.802394
H	4.836058	1.683238	0.379846
H	-3.816382	2.454461	-0.314334
H	-3.746242	-1.794413	0.291420

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	1.722869
Cl2	C18	1.728698
S3	P5	2.073693
S3	C8	1.832303
S4	P5	1.920330
P5	O6	1.637375
P5	O7	1.590509
O6	C11	1.359958
O7	C12	1.448214
C8	H19	1.090428
C8	C9	1.517251
C8	H20	1.091274
C9	H22	1.092418
C9	C10	1.518337
C9	H21	1.094153
C10	H25	1.089788
C10	H24	1.090632
C10	H23	1.091340
C11	C14	1.386034
C11	C13	1.391127
C12	H26	1.089749
C12	C15	1.506899
C12	H27	1.092009
C13	C16	1.384638
C14	C17	1.384712
C14	H28	1.082223
C15	H31	1.090453
C15	H29	1.090834
C15	H30	1.090100
C16	C18	1.385071
C16	H32	1.081306
C17	H33	1.081203
C17	C18	1.385179

Solvation input


CPCM Dielectric	-0.01390275Eh
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	-2637.01033253	Eh
Nuclear Repulsion	2116.46031337	Eh
Electronic Energy	-4753.47064590	Eh
One Electron Energy	-7845.05576630	Eh
Two Electron Energy	3091.58512040	Eh
Potential Energy	-5268.02005346	Eh
Kinetic Energy	2631.00972093	Eh
Virial Ratio	2.00228073
Dispersion correction	-0.018555834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.81889	-39.74483	1.07406
y	-13.65087	12.93290	-0.71797
z	6.91365	-7.03160	-0.11795
μ [Debye]			3.29750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01033253	Eh
Final Single Point Energy	-2637.02888836
CPCM Dielectric	-0.01390275	Eh
Nuclear Repulsion	2116.46031337	Eh
Dispersion correction	-0.018555834	Eh

Report data

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