Prothiofos_CONF40_octanol

Title:	Prothiofos_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394139
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_CONF40_octanol
Cl	-0.598297	1.691206	-2.111059
Cl	-5.424781	0.001109	-0.457445
S	1.207167	-1.097375	-0.917060
S	1.250086	-1.023267	2.492165
P	1.369511	-0.021762	0.860573
O	0.218240	1.119634	0.619382
O	2.663938	0.896647	0.818244
C	1.957951	-2.690817	-0.428594
C	3.465701	-2.647048	-0.261332
C	4.006054	-4.013739	0.134881
C	-1.093188	0.822608	0.389074
C	3.042547	1.719555	-0.310494
C	-1.620760	1.066503	-0.874401
C	-1.914048	0.333641	1.391908
C	2.745057	3.174549	-0.048518
C	-2.956682	0.822430	-1.142902
C	-3.250540	0.077246	1.135768
C	-3.757916	0.319806	-0.130219
H	1.674415	-3.367691	-1.237293
H	1.456294	-3.035647	0.476769
H	3.928215	-2.314268	-1.193020
H	3.735663	-1.915234	0.503343
H	3.584225	-4.346653	1.084878
H	3.772906	-4.770505	-0.616311
H	5.090252	-3.985389	0.248097
H	4.111995	1.557181	-0.439790
H	2.550514	1.375013	-1.222328
H	-1.512577	0.162398	2.381565
H	1.676056	3.371145	0.021525
H	3.226926	3.524787	0.864364
H	3.136870	3.764979	-0.877568
H	-3.358652	1.017926	-2.127528
H	-3.884877	-0.305563	1.923194

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	1.721920
Cl2	C18	1.728318
S3	P5	2.084053
S3	C8	1.827931
S4	P5	1.918168
P5	O6	1.639019
P5	O7	1.587705
O6	C11	1.364225
O7	C12	1.447264
C8	H19	1.092037
C8	C9	1.517631
C8	H20	1.090986
C9	C10	1.522107
C9	H21	1.092110
C9	H22	1.092318
C10	H25	1.090462
C10	H23	1.091451
C10	H24	1.091486
C11	C13	1.390750
C11	C14	1.385127
C12	C15	1.508025
C12	H27	1.091901
C12	H26	1.089404
C13	C16	1.384324
C14	C17	1.384759
C14	H28	1.081630
C15	H30	1.090054
C15	H29	1.089183
C15	H31	1.090619
C16	C18	1.385689
C16	H32	1.081336
C17	C18	1.385276
C17	H33	1.081187

Solvation input


CPCM Dielectric	-0.01467687Eh
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	-2637.01133191	Eh
Nuclear Repulsion	2139.44314121	Eh
Electronic Energy	-4776.45447312	Eh
One Electron Energy	-7890.80466025	Eh
Two Electron Energy	3114.35018713	Eh
Potential Energy	-5268.01661886	Eh
Kinetic Energy	2631.00528695	Eh
Virial Ratio	2.00228279
Dispersion correction	-0.018037799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.49791	-33.75438	0.74353
y	-10.91775	10.87103	-0.04672
z	2.24060	-3.46966	-1.22906
μ [Debye]			3.65312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01133191	Eh
Final Single Point Energy	-2637.02936971
CPCM Dielectric	-0.01467687	Eh
Nuclear Repulsion	2139.44314121	Eh
Dispersion correction	-0.018037799	Eh

Report data

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