Prothiofos_CONF86_octanol

Title:	Prothiofos_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393981
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_CONF86_octanol
Cl	-1.554101	-2.191669	-0.972889
Cl	-5.228112	1.424162	0.531925
S	3.055976	-0.911766	-0.643133
S	1.336922	0.281884	2.059949
P	1.624811	0.345437	0.162755
O	0.311678	0.011852	-0.748637
O	2.034317	1.746262	-0.488954
C	3.063791	-2.302222	0.544249
C	1.873843	-3.234630	0.429448
C	1.748602	-3.914108	-0.922545
C	-0.958297	0.378855	-0.413564
C	3.137596	2.512170	0.046146
C	-1.956498	-0.586982	-0.495077
C	-1.293497	1.670871	-0.037321
C	2.626329	3.707984	0.806614
C	-3.275581	-0.270551	-0.214458
C	-2.605927	1.997833	0.257301
C	-3.586446	1.023581	0.167830
H	3.156346	-1.882080	1.545864
H	3.996293	-2.825811	0.322978
H	1.993861	-3.989795	1.211502
H	0.955771	-2.695167	0.671950
H	1.566241	-3.196544	-1.723305
H	2.657047	-4.466236	-1.172087
H	0.921702	-4.624765	-0.925159
H	3.769791	1.886450	0.681688
H	3.735298	2.812221	-0.814418
H	-0.536598	2.442299	0.014566
H	3.473863	4.304744	1.146038
H	2.000618	4.343810	0.179351
H	2.053951	3.408135	1.684625
H	-4.043240	-1.028874	-0.287894
H	-2.852596	3.008598	0.550995

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	1.721990
Cl2	C18	1.728611
S3	P5	2.068393
S3	C8	1.828471
S4	P5	1.919965
P5	O7	1.598352
P5	O6	1.632860
O6	C11	1.363745
O7	C12	1.445743
C8	C9	1.516094
C8	H19	1.090100
C8	H20	1.092093
C9	H21	1.093749
C9	C10	1.518309
C9	H22	1.092101
C10	H24	1.091966
C10	H25	1.090323
C10	H23	1.090583
C11	C14	1.386803
C11	C13	1.391363
C12	H26	1.093211
C12	H27	1.089885
C12	C15	1.506545
C13	C16	1.385228
C14	H28	1.081984
C14	C17	1.384261
C15	H29	1.090708
C15	H31	1.090151
C15	H30	1.090526
C16	H32	1.081548
C16	C18	1.384759
C17	C18	1.385132
C17	H33	1.081086

Solvation input


CPCM Dielectric	-0.01454237Eh
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	-2637.01183841	Eh
Nuclear Repulsion	2135.80570543	Eh
Electronic Energy	-4772.81754384	Eh
One Electron Energy	-7883.79503280	Eh
Two Electron Energy	3110.97748896	Eh
Potential Energy	-5268.02072102	Eh
Kinetic Energy	2631.00888261	Eh
Virial Ratio	2.00228162
Dispersion correction	-0.018682193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.09922	-27.78061	1.31862
y	-1.60388	2.05828	0.45439
z	2.67158	-2.78734	-0.11575
μ [Debye]			3.55727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01183841	Eh
Final Single Point Energy	-2637.0305206
CPCM Dielectric	-0.01454237	Eh
Nuclear Repulsion	2135.80570543	Eh
Dispersion correction	-0.018682193	Eh

Report data

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