Prothiofos_CONF39_octanol

Title:	Prothiofos_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394144
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_CONF39_octanol
Cl	-1.146006	3.138590	-0.826148
Cl	-5.586966	0.144754	-0.434849
S	1.471160	-1.587585	-0.981590
S	1.133310	-0.918165	2.356088
P	1.380606	-0.221186	0.588547
O	0.220183	0.771453	0.009728
O	2.629011	0.753258	0.504129
C	2.309017	-2.998270	-0.176688
C	3.786345	-2.777928	0.086672
C	4.416943	-4.023438	0.691580
C	-1.118675	0.551039	-0.062510
C	3.074166	1.413920	-0.704662
C	-1.900406	1.632488	-0.463740
C	-1.737817	-0.656026	0.228853
C	2.941084	2.906788	-0.552831
C	-3.274195	1.515607	-0.581163
C	-3.112969	-0.783570	0.115837
C	-3.871158	0.300641	-0.288183
H	2.155071	-3.821180	-0.878137
H	1.761042	-3.241006	0.734997
H	4.289309	-2.516687	-0.846847
H	3.923209	-1.933054	0.765482
H	4.322459	-4.883533	0.026218
H	5.479471	-3.868376	0.880695
H	3.947798	-4.285320	1.641646
H	4.114909	1.120322	-0.841310
H	2.516810	1.058967	-1.573879
H	-1.165621	-1.515687	0.547522
H	1.899971	3.209919	-0.445404
H	3.503625	3.275747	0.305027
H	3.339577	3.390512	-1.445463
H	-3.864600	2.365041	-0.896110
H	-3.578137	-1.732058	0.345866

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	1.723021
Cl2	C18	1.729106
S3	P5	2.083405
S3	C8	1.827540
S4	P5	1.916021
P5	O6	1.633078
P5	O7	1.585933
O6	C11	1.358801
O7	C12	1.447692
C8	C9	1.516709
C8	H19	1.092205
C8	H20	1.091039
C9	H22	1.092395
C9	C10	1.521467
C9	H21	1.092098
C10	H24	1.090309
C10	H25	1.091469
C10	H23	1.091511
C11	C13	1.393421
C11	C14	1.387528
C12	C15	1.506459
C12	H27	1.091868
C12	H26	1.089963
C13	C16	1.383743
C14	H28	1.080729
C14	C17	1.385671
C15	H29	1.089654
C15	H30	1.090185
C15	H31	1.090678
C16	H32	1.081345
C16	C18	1.385043
C17	H33	1.081168
C17	C18	1.383328

Solvation input


CPCM Dielectric	-0.01543238Eh
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	-2637.01081889	Eh
Nuclear Repulsion	2099.65833020	Eh
Electronic Energy	-4736.66914908	Eh
One Electron Energy	-7810.95942534	Eh
Two Electron Energy	3074.29027625	Eh
Potential Energy	-5268.00684812	Eh
Kinetic Energy	2630.99602923	Eh
Virial Ratio	2.00228613
Dispersion correction	-0.017428680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.87549	-37.60885	1.26664
y	-16.81741	16.05493	-0.76248
z	-0.55105	-0.95247	-1.50352
μ [Debye]			5.35971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01081889	Eh
Final Single Point Energy	-2637.02824757
CPCM Dielectric	-0.01543238	Eh
Nuclear Repulsion	2099.6583302	Eh
Dispersion correction	-0.017428680	Eh

Report data

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