Prothiofos_CONF226_octanol

Title:	Prothiofos_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394210
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_CONF226_octanol
Cl	-1.167025	2.839584	0.670940
Cl	-5.653676	0.061497	-0.339291
S	1.738488	-1.635566	-1.070111
S	0.648656	-0.438843	1.927273
P	1.226022	-0.025140	0.150209
O	0.142059	0.707301	-0.836216
O	2.411143	1.033186	0.117323
C	2.509893	-2.766781	0.140063
C	3.879291	-2.332379	0.627279
C	4.473143	-3.370392	1.568736
C	-1.204541	0.526516	-0.707459
C	3.001896	1.543175	-1.100412
C	-1.953629	1.474816	-0.019954
C	-1.836677	-0.562528	-1.281887
C	4.496296	1.607821	-0.926746
C	-3.327367	1.341007	0.093331
C	-3.209229	-0.710723	-1.175759
C	-3.940416	0.240658	-0.483663
H	2.570727	-3.715229	-0.397712
H	1.809141	-2.903862	0.964534
H	4.540100	-2.179424	-0.228575
H	3.804612	-1.373781	1.145401
H	4.589310	-4.337499	1.076422
H	5.457578	-3.058578	1.919121
H	3.842840	-3.517864	2.447399
H	2.747602	0.908307	-1.952156
H	2.577408	2.531383	-1.279538
H	-1.256318	-1.296840	-1.824859
H	4.939945	2.045328	-1.821700
H	4.778449	2.229630	-0.076832
H	4.925329	0.614426	-0.791617
H	-3.903685	2.083240	0.628056
H	-3.695346	-1.563686	-1.628108

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	1.720079
Cl2	C18	1.728642
S3	P5	2.084532
S3	C8	1.827357
S4	P5	1.913755
P5	O7	1.589228
P5	O6	1.638438
O6	C11	1.364769
O7	C12	1.446360
C8	C9	1.517015
C8	H19	1.091996
C8	H20	1.090686
C9	H22	1.092217
C9	H21	1.092039
C9	C10	1.521996
C10	H23	1.091405
C10	H24	1.090463
C10	H25	1.091365
C11	C13	1.390348
C11	C14	1.384045
C12	C15	1.505845
C12	H26	1.092333
C12	H27	1.090335
C13	C16	1.384881
C14	H28	1.082058
C14	C17	1.384602
C15	H30	1.090234
C15	H31	1.090487
C15	H29	1.090495
C16	H32	1.081195
C16	C18	1.385467
C17	H33	1.080960
C17	C18	1.385192

Solvation input


CPCM Dielectric	-0.01677532Eh
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	-2637.01260599	Eh
Nuclear Repulsion	2111.65582479	Eh
Electronic Energy	-4748.66843078	Eh
One Electron Energy	-7835.59165172	Eh
Two Electron Energy	3086.92322094	Eh
Potential Energy	-5268.02027471	Eh
Kinetic Energy	2631.00766873	Eh
Virial Ratio	2.00228237
Dispersion correction	-0.017581572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.83960	-42.36357	1.47603
y	-16.89658	16.09770	-0.79888
z	-2.05932	0.38252	-1.67680
μ [Debye]			6.03030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01260599	Eh
Final Single Point Energy	-2637.03018756
CPCM Dielectric	-0.01677532	Eh
Nuclear Repulsion	2111.65582479	Eh
Dispersion correction	-0.017581572	Eh

Report data

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