Prothiofos_CONF4_octanol

Title:	Prothiofos_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394140
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_CONF4_octanol
Cl	-1.168261	1.677492	-1.994440
Cl	-4.810483	-1.959693	-0.452052
S	1.604513	-0.427465	-0.984613
S	2.085274	0.106546	2.348598
P	1.445492	0.812240	0.678950
O	-0.105533	1.325709	0.691950
O	2.033369	2.212856	0.196849
C	1.978375	-2.068062	-0.264762
C	0.780273	-2.817538	0.284119
C	-0.301126	-3.101801	-0.743259
C	-1.174817	0.521668	0.435928
C	3.394230	2.616608	0.445240
C	-1.798286	0.606669	-0.805712
C	-1.684768	-0.330481	1.401797
C	4.376598	1.964835	-0.495823
C	-2.923954	-0.150720	-1.085091
C	-2.805932	-1.099766	1.133924
C	-3.412761	-1.003532	-0.107978
H	2.755721	-1.936353	0.488373
H	2.426424	-2.609804	-1.101455
H	1.163551	-3.761067	0.684698
H	0.365539	-2.274649	1.135894
H	0.093703	-3.671946	-1.586608
H	-1.111508	-3.685085	-0.305129
H	-0.735315	-2.183113	-1.140033
H	3.386919	3.697260	0.310303
H	3.650776	2.412432	1.487302
H	-1.212500	-0.384097	2.374488
H	4.474753	0.893708	-0.315657
H	4.097244	2.118848	-1.538722
H	5.358232	2.415684	-0.342491
H	-3.403645	-0.077111	-2.052016
H	-3.197403	-1.763225	1.892939

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	1.719496
Cl2	C18	1.728079
S3	C8	1.830169
S3	P5	2.080769
S4	P5	1.922251
P5	O7	1.593658
P5	O6	1.633860
O6	C11	1.362130
O7	C12	1.441061
C8	H19	1.090333
C8	H20	1.092835
C8	C9	1.516058
C9	H22	1.091904
C9	H21	1.094355
C9	C10	1.518465
C10	H24	1.090366
C10	H23	1.091876
C10	H25	1.090842
C11	C13	1.391980
C11	C14	1.385320
C12	H27	1.092427
C12	H26	1.089068
C12	C15	1.508461
C13	C16	1.385214
C14	H28	1.082608
C14	C17	1.385844
C15	H29	1.090599
C15	H31	1.091046
C15	H30	1.090595
C16	H32	1.081881
C16	C18	1.385991
C17	H33	1.081449
C17	C18	1.385577

Solvation input


CPCM Dielectric	-0.01482398Eh
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	-2637.00975425	Eh
Nuclear Repulsion	2191.52049421	Eh
Electronic Energy	-4828.53024846	Eh
One Electron Energy	-7995.09050608	Eh
Two Electron Energy	3166.56025762	Eh
Potential Energy	-5268.01666208	Eh
Kinetic Energy	2631.00690784	Eh
Virial Ratio	2.00228158
Dispersion correction	-0.020819210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.94215	-24.15584	0.78630
y	-10.18869	9.40380	-0.78489
z	2.80627	-3.12710	-0.32083
μ [Debye]			2.93933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00975425	Eh
Final Single Point Energy	-2637.03057346
CPCM Dielectric	-0.01482398	Eh
Nuclear Repulsion	2191.52049421	Eh
Dispersion correction	-0.020819210	Eh

Report data

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