Prothiofos_CONF450_octanol

Title:	Prothiofos_CONF450_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394114
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_CONF450_octanol
Cl	-0.893635	2.045202	-2.165891
Cl	-5.496626	0.384529	0.049419
S	1.634714	-2.181942	0.718282
S	1.114634	0.481328	2.620235
P	1.470306	-0.130709	0.838405
O	0.349883	0.287083	-0.280955
O	2.766281	0.405222	0.092480
C	2.013115	-2.475244	-1.059173
C	3.496543	-2.621869	-1.343633
C	4.126606	-3.838545	-0.687985
C	-1.000325	0.263745	-0.143971
C	3.297163	1.737816	0.288367
C	-1.728032	1.079539	-1.008258
C	-1.683294	-0.525211	0.770851
C	2.483937	2.804235	-0.401545
C	-3.110497	1.119589	-0.958173
C	-3.066925	-0.489477	0.833690
C	-3.770108	0.334126	-0.027245
H	1.560340	-1.682171	-1.653246
H	1.476260	-3.393813	-1.302313
H	3.602828	-2.697162	-2.429824
H	4.024611	-1.714438	-1.047134
H	3.645928	-4.761046	-1.019431
H	5.185300	-3.910227	-0.939427
H	4.055051	-3.798435	0.400546
H	3.380668	1.934181	1.359000
H	4.303330	1.687375	-0.123422
H	-1.153262	-1.182901	1.445395
H	3.021768	3.750119	-0.323347
H	2.347584	2.585883	-1.460301
H	1.506370	2.946145	0.058629
H	-3.659163	1.759663	-1.635579
H	-3.582586	-1.107836	1.555370

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	1.723031
Cl2	C18	1.728954
S3	C8	1.840804
S3	P5	2.061314
S4	P5	1.917292
P5	O6	1.637945
P5	O7	1.588451
O6	C11	1.357340
O7	C12	1.447762
C8	H19	1.089446
C8	C9	1.517556
C8	H20	1.091375
C9	H22	1.090962
C9	H21	1.093973
C9	C10	1.518932
C10	H24	1.090502
C10	H25	1.091617
C10	H23	1.091749
C11	C14	1.387731
C11	C13	1.393581
C12	H27	1.088341
C12	H26	1.091690
C12	C15	1.508166
C13	C16	1.383952
C14	C17	1.385518
C14	H28	1.080972
C15	H29	1.090905
C15	H30	1.089603
C15	H31	1.089741
C16	C18	1.385159
C16	H32	1.081484
C17	C18	1.383473
C17	H33	1.081247

Solvation input


CPCM Dielectric	-0.01473333Eh
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	-2637.01081229	Eh
Nuclear Repulsion	2114.53176102	Eh
Electronic Energy	-4751.54257332	Eh
One Electron Energy	-7840.81618047	Eh
Two Electron Energy	3089.27360716	Eh
Potential Energy	-5268.00963311	Eh
Kinetic Energy	2630.99882081	Eh
Virial Ratio	2.00228506
Dispersion correction	-0.017885989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.11840	-33.98138	1.13702
y	-12.00494	11.54417	-0.46078
z	-4.77071	3.27933	-1.49138
μ [Debye]			4.90860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01081229	Eh
Final Single Point Energy	-2637.02869828
CPCM Dielectric	-0.01473333	Eh
Nuclear Repulsion	2114.53176102	Eh
Dispersion correction	-0.017885989	Eh

Report data

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