Prothiofos_CONF457_octanol

Title:	Prothiofos_CONF457_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394112
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_CONF457_octanol
Cl	-1.286351	2.533685	1.267241
Cl	-4.953068	0.167463	-1.865734
S	2.007859	-1.406248	-0.565729
S	2.704068	0.766158	1.971019
P	1.498017	0.247487	0.575682
O	0.023845	-0.077365	1.207615
O	1.128039	1.282708	-0.575473
C	2.541205	-2.561937	0.757118
C	2.696280	-3.963322	0.188003
C	1.389796	-4.601434	-0.255332
C	-1.117724	-0.029632	0.458023
C	1.945073	2.418136	-0.925754
C	-1.853582	1.150058	0.414297
C	-1.572275	-1.147366	-0.220685
C	3.135707	2.020210	-1.761360
C	-3.041902	1.215083	-0.292430
C	-2.754866	-1.094494	-0.941082
C	-3.475513	0.087816	-0.971953
H	1.798013	-2.556496	1.555105
H	3.483924	-2.194541	1.159426
H	3.417297	-3.957182	-0.633427
H	3.146435	-4.567128	0.980160
H	0.940120	-4.076498	-1.099280
H	1.551127	-5.634247	-0.565488
H	0.661046	-4.611899	0.557343
H	1.278082	3.076243	-1.480019
H	2.252452	2.938924	-0.017248
H	-1.006640	-2.068553	-0.176538
H	3.841268	1.406209	-1.200752
H	2.834450	1.477096	-2.657290
H	3.662384	2.921000	-2.078501
H	-3.613329	2.132661	-0.316610
H	-3.104800	-1.970718	-1.468843

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	1.721537
Cl2	C18	1.728686
S3	P5	2.073065
S3	C8	1.835756
S4	P5	1.915866
P5	O7	1.591768
P5	O6	1.636475
O6	C11	1.366509
O7	C12	1.442026
C8	H19	1.090480
C8	H20	1.088830
C8	C9	1.520467
C9	C10	1.520077
C9	H21	1.093001
C9	H22	1.093039
C10	H24	1.090379
C10	H23	1.090878
C10	H25	1.091617
C11	C14	1.384410
C11	C13	1.391067
C12	H27	1.091368
C12	C15	1.508042
C12	H26	1.088665
C13	C16	1.384123
C14	H28	1.081886
C14	C17	1.385745
C15	H29	1.090456
C15	H31	1.090591
C15	H30	1.090146
C16	C18	1.385821
C16	H32	1.081232
C17	C18	1.384970
C17	H33	1.081089

Solvation input


CPCM Dielectric	-0.01610536Eh
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	-2637.01000551	Eh
Nuclear Repulsion	2135.88839094	Eh
Electronic Energy	-4772.89839645	Eh
One Electron Energy	-7883.75292182	Eh
Two Electron Energy	3110.85452537	Eh
Potential Energy	-5268.02752418	Eh
Kinetic Energy	2631.01751867	Eh
Virial Ratio	2.00227763
Dispersion correction	-0.017900372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.03404	-26.76780	0.26623
y	-20.59036	19.50595	-1.08441
z	-6.77356	5.55610	-1.21746
μ [Debye]			4.19899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01000551	Eh
Final Single Point Energy	-2637.02790589
CPCM Dielectric	-0.01610536	Eh
Nuclear Repulsion	2135.88839094	Eh
Dispersion correction	-0.017900372	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License