Prothiofos_CONF335_octanol

Title:	Prothiofos_CONF335_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394171
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_CONF335_octanol
Cl	-0.881768	2.791336	0.772551
Cl	-5.222368	-0.299026	0.112800
S	2.061634	-1.603482	-1.157439
S	1.372617	-0.126036	1.858131
P	1.685142	0.088394	-0.023786
O	0.450441	0.757705	-0.870218
O	2.866983	1.054952	-0.469515
C	2.848296	-2.724706	0.062088
C	1.858469	-3.677870	0.702969
C	2.555161	-4.606576	1.686494
C	-0.858948	0.475568	-0.610684
C	3.056235	2.374438	0.093936
C	-1.614388	1.366568	0.143911
C	-1.460319	-0.655236	-1.138365
C	2.672999	3.435807	-0.904580
C	-2.961153	1.134218	0.369352
C	-2.804665	-0.901915	-0.919050
C	-3.541595	-0.005258	-0.163115
H	3.378060	-2.126704	0.803791
H	3.603178	-3.264765	-0.511905
H	1.082779	-3.105492	1.214805
H	1.362371	-4.263201	-0.074485
H	3.025445	-4.047237	2.497197
H	1.844837	-5.301399	2.135522
H	3.331272	-5.199263	1.198707
H	2.491335	2.475320	1.022473
H	4.114088	2.437104	0.345289
H	-0.879855	-1.342966	-1.738810
H	2.903430	4.416035	-0.485613
H	3.233957	3.331446	-1.832995
H	1.609174	3.414348	-1.135901
H	-3.543414	1.834821	0.951670
H	-3.265564	-1.784897	-1.339227

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	1.721013
Cl2	C18	1.728417
S3	P5	2.071077
S3	C8	1.833910
S4	P5	1.919704
P5	O7	1.590490
P5	O6	1.639790
O6	C11	1.364353
O7	C12	1.447182
C8	H19	1.090128
C8	C9	1.516248
C8	H20	1.091320
C9	C10	1.521577
C9	H22	1.092319
C9	H21	1.091461
C10	H25	1.091587
C10	H23	1.091452
C10	H24	1.090397
C11	C13	1.390678
C11	C14	1.385212
C12	H27	1.089109
C12	H26	1.091545
C12	C15	1.506787
C13	C16	1.385130
C14	H28	1.081871
C14	C17	1.384274
C15	H29	1.090632
C15	H30	1.089734
C15	H31	1.088896
C16	C18	1.385222
C16	H32	1.081188
C17	C18	1.385098
C17	H33	1.081034

Solvation input


CPCM Dielectric	-0.01424695Eh
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	-2637.01052904	Eh
Nuclear Repulsion	2126.26984227	Eh
Electronic Energy	-4763.28037131	Eh
One Electron Energy	-7864.82676858	Eh
Two Electron Energy	3101.54639726	Eh
Potential Energy	-5268.03091256	Eh
Kinetic Energy	2631.02038352	Eh
Virial Ratio	2.00227674
Dispersion correction	-0.017773281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80644	-27.96266	0.84379
y	-15.29863	14.81330	-0.48533
z	0.84760	-1.45983	-0.61223
μ [Debye]			2.92290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01052904	Eh
Final Single Point Energy	-2637.02830232
CPCM Dielectric	-0.01424695	Eh
Nuclear Repulsion	2126.26984227	Eh
Dispersion correction	-0.017773281	Eh

Report data

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