Prothiofos_CONF402_octanol

Title:	Prothiofos_CONF402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394137
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_CONF402_octanol
Cl	-1.140080	1.213659	2.559728
Cl	-4.922017	0.860763	-1.234860
S	2.294439	-1.585986	-1.289665
S	3.315130	0.606708	1.119252
P	1.962582	0.112906	-0.145891
O	0.544255	-0.104167	0.643244
O	1.623385	1.103482	-1.345896
C	2.886753	-2.763644	-0.023524
C	1.813281	-3.280652	0.917191
C	2.356395	-4.393963	1.801024
C	-0.711344	0.083680	0.150087
C	1.795825	2.537555	-1.264083
C	-1.629162	0.714945	0.986046
C	-1.121121	-0.333440	-1.107890
C	0.700234	3.207646	-0.474919
C	-2.929401	0.948058	0.571290
C	-2.416939	-0.099195	-1.537865
C	-3.308162	0.547635	-0.698855
H	3.712752	-2.295051	0.514050
H	3.307730	-3.577966	-0.617076
H	1.441395	-2.469379	1.545116
H	0.963397	-3.645809	0.336898
H	2.698598	-5.244007	1.208217
H	3.197298	-4.051249	2.406563
H	1.587115	-4.756012	2.483674
H	2.778963	2.755666	-0.843277
H	1.791470	2.870768	-2.300331
H	-0.442502	-0.858635	-1.765822
H	0.851765	4.287208	-0.517146
H	-0.285700	2.994591	-0.888551
H	0.713864	2.919322	0.576909
H	-3.628783	1.442808	1.231236
H	-2.718734	-0.423282	-2.524233

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	1.721741
Cl2	C18	1.729127
S3	P5	2.074749
S3	C8	1.827793
S4	P5	1.916719
P5	O7	1.592579
P5	O6	1.637531
O6	C11	1.361991
O7	C12	1.446718
C8	H19	1.091256
C8	H20	1.092083
C8	C9	1.518086
C9	H22	1.091963
C9	H21	1.091216
C9	C10	1.521708
C10	H24	1.091443
C10	H25	1.090359
C10	H23	1.091374
C11	C13	1.392736
C11	C14	1.387232
C12	H26	1.091426
C12	H27	1.088513
C12	C15	1.507356
C13	C16	1.384553
C14	H28	1.081308
C14	C17	1.385241
C15	H29	1.090962
C15	H30	1.090206
C15	H31	1.090715
C16	H32	1.081407
C16	C18	1.384582
C17	C18	1.384415
C17	H33	1.081219

Solvation input


CPCM Dielectric	-0.01518138Eh
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	-2637.00952651	Eh
Nuclear Repulsion	2138.81173445	Eh
Electronic Energy	-4775.82126096	Eh
One Electron Energy	-7889.26536680	Eh
Two Electron Energy	3113.44410584	Eh
Potential Energy	-5268.00557471	Eh
Kinetic Energy	2630.99604820	Eh
Virial Ratio	2.00228563
Dispersion correction	-0.019084998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.84873	-20.17293	-0.32420
y	-12.80208	12.39413	-0.40795
z	-1.41769	0.31643	-1.10127
μ [Debye]			3.09674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00952651	Eh
Final Single Point Energy	-2637.02861151
CPCM Dielectric	-0.01518138	Eh
Nuclear Repulsion	2138.81173445	Eh
Dispersion correction	-0.019084998	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License