Prothiofos_CONF438_octanol

Title:	Prothiofos_CONF438_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394119
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_CONF438_octanol
Cl	-1.496804	-2.141627	0.358179
Cl	-4.967061	1.473787	-1.550794
S	1.669397	-0.852925	-1.057896
S	2.835290	0.037518	2.020915
P	1.540852	0.341156	0.639878
O	0.030595	0.211263	1.243257
O	1.443970	1.802382	0.004563
C	2.685087	-2.256449	-0.471487
C	1.950835	-3.262250	0.393549
C	2.896318	-4.357787	0.867024
C	-1.108993	0.522686	0.551247
C	2.578982	2.451393	-0.603055
C	-1.927202	-0.499482	0.081821
C	-1.508595	1.841387	0.388510
C	2.282204	3.925800	-0.687935
C	-3.116846	-0.212264	-0.569162
C	-2.694842	2.142423	-0.257616
C	-3.484189	1.111169	-0.740309
H	3.555881	-1.843402	0.038679
H	3.038409	-2.719880	-1.395310
H	1.514404	-2.759008	1.258215
H	1.125198	-3.696958	-0.172306
H	2.366474	-5.090519	1.476586
H	3.346938	-4.891817	0.028366
H	3.705635	-3.948562	1.474254
H	3.472268	2.267194	-0.001595
H	2.742161	2.023862	-1.594225
H	-0.903033	2.642771	0.788055
H	1.396056	4.123801	-1.291529
H	2.137733	4.361323	0.300988
H	3.125687	4.432511	-1.157359
H	-3.744835	-1.014786	-0.930891
H	-2.996115	3.174122	-0.375447

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	1.719958
Cl2	C18	1.728377
S3	P5	2.079613
S3	C8	1.829038
S4	P5	1.917037
P5	O6	1.631507
P5	O7	1.596306
O6	C11	1.369132
O7	C12	1.441758
C8	C9	1.516261
C8	H20	1.092270
C8	H19	1.090486
C9	C10	1.522602
C9	H21	1.091500
C9	H22	1.091256
C10	H25	1.091415
C10	H23	1.090503
C10	H24	1.091601
C11	C13	1.390918
C11	C14	1.387493
C12	H26	1.092540
C12	H27	1.091709
C12	C15	1.506372
C13	C16	1.386191
C14	C17	1.383938
C14	H28	1.080999
C15	H31	1.090219
C15	H30	1.090193
C15	H29	1.090316
C16	C18	1.384091
C16	H32	1.081323
C17	C18	1.385477
C17	H33	1.081227

Solvation input


CPCM Dielectric	-0.01499348Eh
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	-2637.01084068	Eh
Nuclear Repulsion	2132.85426958	Eh
Electronic Energy	-4769.86511026	Eh
One Electron Energy	-7877.71581998	Eh
Two Electron Energy	3107.85070972	Eh
Potential Energy	-5268.00932497	Eh
Kinetic Energy	2630.99848429	Eh
Virial Ratio	2.00228520
Dispersion correction	-0.017890956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.80100	-29.29818	0.50282
y	-2.32176	2.87828	0.55652
z	-0.86928	-0.50042	-1.36970
μ [Debye]			3.96930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01084068	Eh
Final Single Point Energy	-2637.02873164
CPCM Dielectric	-0.01499348	Eh
Nuclear Repulsion	2132.85426958	Eh
Dispersion correction	-0.017890956	Eh

Report data

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