Prothiofos_CONF194_octanol

Title:	Prothiofos_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394226
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_CONF194_octanol
Cl	-1.540511	-2.124976	-1.249680
Cl	-5.339956	1.306419	0.370984
S	3.023799	-0.876942	-0.503347
S	1.218832	0.284789	2.151344
P	1.562044	0.368353	0.264522
O	0.280113	0.043971	-0.691222
O	1.973690	1.782474	-0.354363
C	2.972906	-2.292621	0.654591
C	1.787230	-3.219906	0.471052
C	1.726412	-3.885179	-0.892414
C	-1.008069	0.376994	-0.399220
C	3.085798	2.539703	0.170051
C	-1.989930	-0.578804	-0.640758
C	-1.379536	1.623848	0.080457
C	2.691305	3.990666	0.247701
C	-3.327229	-0.298554	-0.414132
C	-2.711721	1.913560	0.321905
C	-3.674548	0.949549	0.074519
H	3.024373	-1.894215	1.667813
H	3.912360	-2.815221	0.462131
H	1.868352	-3.984614	1.249080
H	0.859190	-2.681580	0.675184
H	1.595878	-3.158552	-1.694854
H	2.639794	-4.446853	-1.098456
H	0.892287	-4.585299	-0.945106
H	3.371048	2.165376	1.155993
H	3.931211	2.393964	-0.503387
H	-0.638051	2.391666	0.254296
H	2.392718	4.378914	-0.726443
H	1.874361	4.144308	0.952929
H	3.545422	4.575031	0.590892
H	-4.079791	-1.049419	-0.612272
H	-2.986769	2.889666	0.696115

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	1.721456
Cl2	C18	1.728824
S3	C8	1.829633
S3	P5	2.068118
S4	P5	1.919603
P5	O6	1.631569
P5	O7	1.597564
O6	C11	1.362198
O7	C12	1.444019
C8	C9	1.516368
C8	H19	1.089952
C8	H20	1.092120
C9	H21	1.093932
C9	C10	1.518330
C9	H22	1.092119
C10	H23	1.090383
C10	H24	1.091878
C10	H25	1.090279
C11	C14	1.386623
C11	C13	1.391381
C12	C15	1.505639
C12	H27	1.090634
C12	H26	1.092506
C13	C16	1.385016
C14	H28	1.081464
C14	C17	1.384539
C15	H30	1.090115
C15	H31	1.090311
C15	H29	1.090343
C16	H32	1.081391
C16	C18	1.384620
C17	H33	1.080957
C17	C18	1.384757

Solvation input


CPCM Dielectric	-0.01464589Eh
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	-2637.01227244	Eh
Nuclear Repulsion	2127.80875608	Eh
Electronic Energy	-4764.82102852	Eh
One Electron Energy	-7867.76517326	Eh
Two Electron Energy	3102.94414474	Eh
Potential Energy	-5268.02549463	Eh
Kinetic Energy	2631.01322219	Eh
Virial Ratio	2.00228013
Dispersion correction	-0.018293374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27814	-27.94042	1.33773
y	-0.89221	1.32256	0.43035
z	2.52779	-2.61172	-0.08393
μ [Debye]			3.57821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01227244	Eh
Final Single Point Energy	-2637.03056581
CPCM Dielectric	-0.01464589	Eh
Nuclear Repulsion	2127.80875608	Eh
Dispersion correction	-0.018293374	Eh

Report data

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