Prothiofos_CONF252_octanol

Title:	Prothiofos_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394202
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_CONF252_octanol
Cl	-1.153713	3.094862	-0.607062
Cl	-5.621919	0.225857	0.219635
S	1.628170	-1.896557	-1.104389
S	1.011812	-0.488925	1.956657
P	1.342122	-0.224008	0.084341
O	0.143728	0.521690	-0.741933
O	2.566216	0.707675	-0.323317
C	2.497346	-3.019755	0.046802
C	3.937329	-2.634203	0.326585
C	4.618412	-3.680260	1.196949
C	-1.185369	0.404165	-0.474259
C	2.812679	1.982452	0.315996
C	-1.936107	1.573418	-0.409272
C	-1.815177	-0.819417	-0.308959
C	4.291692	2.258029	0.259735
C	-3.304670	1.526786	-0.201993
C	-3.180845	-0.880140	-0.089532
C	-3.914038	0.293741	-0.040147
H	2.442102	-3.989031	-0.453340
H	1.907076	-3.091662	0.961191
H	4.476507	-2.522846	-0.616365
H	3.972205	-1.663311	0.825995
H	5.650575	-3.398005	1.406824
H	4.108252	-3.797981	2.154543
H	4.636725	-4.656077	0.708338
H	2.242788	2.745578	-0.215825
H	2.462295	1.953184	1.349795
H	-1.249162	-1.739695	-0.370296
H	4.491314	3.226938	0.718257
H	4.858219	1.504802	0.807998
H	4.657636	2.293526	-0.766662
H	-3.879322	2.441800	-0.161216
H	-3.660747	-1.840833	0.035522

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	1.722223
Cl2	C18	1.728859
S3	P5	2.071792
S3	C8	1.828191
S4	P5	1.919597
P5	O6	1.635525
P5	O7	1.591422
O6	C11	1.360867
O7	C12	1.447246
C8	C9	1.516733
C8	H19	1.092103
C8	H20	1.090732
C9	H22	1.092363
C9	H21	1.091910
C9	C10	1.521724
C10	H25	1.091465
C10	H23	1.090448
C10	H24	1.091379
C11	C13	1.391037
C11	C14	1.386050
C12	H26	1.090858
C12	H27	1.091955
C12	C15	1.505519
C13	C16	1.384956
C14	H28	1.082149
C14	C17	1.384516
C15	H31	1.090260
C15	H29	1.090356
C15	H30	1.090365
C16	H32	1.081267
C16	C18	1.384891
C17	H33	1.081145
C17	C18	1.384921

Solvation input


CPCM Dielectric	-0.01437070Eh
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	-2637.01288433	Eh
Nuclear Repulsion	2092.06311461	Eh
Electronic Energy	-4729.07599895	Eh
One Electron Energy	-7796.16428442	Eh
Two Electron Energy	3067.08828547	Eh
Potential Energy	-5268.02514987	Eh
Kinetic Energy	2631.01226554	Eh
Virial Ratio	2.00228073
Dispersion correction	-0.017012132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.66092	-41.43321	1.22771
y	-16.09131	15.49715	-0.59415
z	5.99822	-6.22516	-0.22694
μ [Debye]			3.51448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01288433	Eh
Final Single Point Energy	-2637.02989646
CPCM Dielectric	-0.0143707	Eh
Nuclear Repulsion	2092.06311461	Eh
Dispersion correction	-0.017012132	Eh

Report data

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