Prothiofos_CONF26_octanol

Title:	Prothiofos_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394200
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_CONF26_octanol
Cl	-0.570391	1.328915	-2.251443
Cl	-4.748344	-1.510675	-0.441509
S	1.994121	-0.579021	-0.615573
S	1.631229	-0.076060	2.751922
P	1.599563	0.688204	0.994114
O	0.200586	1.448744	0.580869
O	2.594584	1.913417	0.843517
C	1.886454	-2.245478	0.133720
C	0.476695	-2.798488	0.198298
C	-0.173856	-2.984124	-1.160936
C	-0.949958	0.750383	0.357728
C	2.848371	2.615833	-0.397635
C	-1.425731	0.611988	-0.942056
C	-1.672573	0.209427	1.410088
C	4.269862	2.383580	-0.837092
C	-2.598935	-0.080303	-1.195459
C	-2.845011	-0.486742	1.171898
C	-3.291117	-0.633934	-0.131404
H	2.360527	-2.212732	1.113216
H	2.519331	-2.855488	-0.514477
H	0.538809	-3.765255	0.709346
H	-0.140581	-2.158568	0.833790
H	0.391979	-3.686569	-1.777055
H	-1.185301	-3.378646	-1.056663
H	-0.243692	-2.044391	-1.711177
H	2.141474	2.313346	-1.173461
H	2.665939	3.669517	-0.188056
H	-1.321838	0.340343	2.424556
H	4.453712	1.337444	-1.081926
H	4.465756	2.976125	-1.731692
H	4.981380	2.693431	-0.071285
H	-2.958359	-0.186145	-2.209907
H	-3.398686	-0.907304	1.999646

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	1.720490
Cl2	C18	1.728685
S3	C8	1.830331
S3	P5	2.086295
S4	P5	1.917027
P5	O7	1.585526
P5	O6	1.645092
O6	C11	1.364277
O7	C12	1.448535
C8	C9	1.515721
C8	H20	1.092156
C8	H19	1.088683
C9	H21	1.095293
C9	H22	1.092876
C9	C10	1.518287
C10	H23	1.092337
C10	H25	1.091210
C10	H24	1.090661
C11	C14	1.386459
C11	C13	1.391025
C12	H27	1.089704
C12	C15	1.505889
C12	H26	1.092295
C13	C16	1.385600
C14	H28	1.081341
C14	C17	1.384195
C15	H29	1.090021
C15	H30	1.090776
C15	H31	1.090287
C16	H32	1.081431
C16	C18	1.384860
C17	C18	1.385378
C17	H33	1.081016

Solvation input


CPCM Dielectric	-0.01483385Eh
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	-2637.00859081	Eh
Nuclear Repulsion	2198.40154359	Eh
Electronic Energy	-4835.41013439	Eh
One Electron Energy	-8008.47965161	Eh
Two Electron Energy	3173.06951722	Eh
Potential Energy	-5268.02554036	Eh
Kinetic Energy	2631.01694955	Eh
Virial Ratio	2.00227731
Dispersion correction	-0.020974984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.10661	-19.94737	0.15924
y	-7.91770	7.54054	-0.37716
z	-1.63912	0.43970	-1.19943
μ [Debye]			3.22141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00859081	Eh
Final Single Point Energy	-2637.02956579
CPCM Dielectric	-0.01483385	Eh
Nuclear Repulsion	2198.40154359	Eh
Dispersion correction	-0.020974984	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License