Prothiofos_CONF197_octanol

Title:	Prothiofos_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394224
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_CONF197_octanol
Cl	-1.678256	-0.321768	2.508979
Cl	-4.967750	-0.095579	-1.729524
S	1.675723	-1.029757	-1.090678
S	2.985611	0.505716	1.670923
P	1.755485	0.592246	0.202578
O	0.249134	0.882321	0.746756
O	1.910367	1.810724	-0.818622
C	2.053335	-2.422384	0.030818
C	0.940833	-2.755310	1.004321
C	1.278083	-3.994467	1.818126
C	-0.930299	0.649474	0.107903
C	3.171546	2.127106	-1.447557
C	-1.955983	0.082590	0.858888
C	-1.166954	0.987173	-1.216192
C	3.263462	3.620789	-1.606697
C	-3.203282	-0.145981	0.302121
C	-2.407283	0.755352	-1.787231
C	-3.414865	0.189566	-1.024551
H	2.990797	-2.203057	0.540670
H	2.238672	-3.252818	-0.652241
H	0.779126	-1.913391	1.679603
H	0.008096	-2.907054	0.457135
H	1.415196	-4.868894	1.180433
H	2.195109	-3.855507	2.393539
H	0.479171	-4.222803	2.523680
H	3.997077	1.751688	-0.838327
H	3.205074	1.621551	-2.413536
H	-0.397289	1.452302	-1.815547
H	4.197196	3.869714	-2.110954
H	2.444968	4.013555	-2.210256
H	3.259399	4.124571	-0.640625
H	-3.992103	-0.581593	0.899727
H	-2.577202	1.023939	-2.820512

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	1.721464
Cl2	C18	1.729088
S3	C8	1.827499
S3	P5	2.075998
S4	P5	1.917481
P5	O7	1.597350
P5	O6	1.627687
O6	C11	1.361401
O7	C12	1.444379
C8	H19	1.089444
C8	H20	1.091119
C8	C9	1.515325
C9	C10	1.520370
C9	H21	1.091321
C9	H22	1.091988
C10	H24	1.091488
C10	H23	1.090906
C10	H25	1.090048
C11	C13	1.391892
C11	C14	1.386821
C12	H27	1.090791
C12	H26	1.092521
C12	C15	1.504946
C13	C16	1.384915
C14	C17	1.385006
C14	H28	1.080720
C15	H29	1.089999
C15	H30	1.090175
C15	H31	1.089545
C16	H32	1.081263
C16	C18	1.384709
C17	H33	1.081056
C17	C18	1.384563

Solvation input


CPCM Dielectric	-0.01592380Eh
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	-2637.01202283	Eh
Nuclear Repulsion	2130.41584048	Eh
Electronic Energy	-4767.42786330	Eh
One Electron Energy	-7872.61798061	Eh
Two Electron Energy	3105.19011731	Eh
Potential Energy	-5268.02337533	Eh
Kinetic Energy	2631.01135250	Eh
Virial Ratio	2.00228075
Dispersion correction	-0.018173501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.40222	-25.98750	0.41472
y	-5.88683	5.47559	-0.41124
z	-5.19795	3.38544	-1.81251
μ [Debye]			4.84031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01202283	Eh
Final Single Point Energy	-2637.03019633
CPCM Dielectric	-0.0159238	Eh
Nuclear Repulsion	2130.41584048	Eh
Dispersion correction	-0.018173501	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License