Prothiofos_CONF232_octanol

Title:	Prothiofos_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394205
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_CONF232_octanol
Cl	-1.004888	2.574245	-1.515101
Cl	-4.987699	-0.907755	-0.577870
S	1.851160	-1.100518	-0.827887
S	1.977494	-0.476502	2.555214
P	1.805199	0.225749	0.779021
O	0.433019	1.051287	0.445418
O	2.861900	1.379842	0.510855
C	2.555400	-2.619950	-0.079387
C	1.512225	-3.553715	0.502864
C	0.496069	-4.059807	-0.505894
C	-0.802101	0.526945	0.225870
C	2.954714	2.110051	-0.736045
C	-1.615058	1.192016	-0.687631
C	-1.292602	-0.592463	0.881619
C	2.668072	3.568575	-0.492941
C	-2.906449	0.759732	-0.936383
C	-2.578608	-1.042726	0.631572
C	-3.376084	-0.361066	-0.271690
H	3.299361	-2.330001	0.661162
H	3.089864	-3.092532	-0.905549
H	2.058499	-4.399924	0.930453
H	1.008428	-3.063410	1.337778
H	-0.183161	-4.775924	-0.042254
H	-0.113578	-3.249609	-0.909399
H	0.980823	-4.562768	-1.345005
H	3.970271	1.960100	-1.101603
H	2.273209	1.703096	-1.486111
H	-0.684189	-1.116466	1.606913
H	1.648993	3.727146	-0.141318
H	3.358720	3.996880	0.233739
H	2.788513	4.114731	-1.429263
H	-3.529880	1.290154	-1.643055
H	-2.947910	-1.916567	1.150201

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	1.722664
Cl2	C18	1.729138
S3	C8	1.834361
S3	P5	2.084047
S4	P5	1.917734
P5	O7	1.587596
P5	O6	1.635751
O6	C11	1.359653
O7	C12	1.447957
C8	H19	1.089018
C8	H20	1.091572
C8	C9	1.516294
C9	H22	1.091463
C9	H21	1.094220
C9	C10	1.518649
C10	H23	1.090477
C10	H25	1.091817
C10	H24	1.091287
C11	C14	1.386965
C11	C13	1.392014
C12	C15	1.506172
C12	H26	1.089713
C12	H27	1.092090
C13	C16	1.384355
C14	C17	1.385306
C14	H28	1.082034
C15	H30	1.090185
C15	H29	1.089635
C15	H31	1.090638
C16	H32	1.081388
C16	C18	1.385122
C17	H33	1.081184
C17	C18	1.384381

Solvation input


CPCM Dielectric	-0.01513731Eh
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	-2637.00839446	Eh
Nuclear Repulsion	2145.86347767	Eh
Electronic Energy	-4782.87187213	Eh
One Electron Energy	-7903.27242491	Eh
Two Electron Energy	3120.40055278	Eh
Potential Energy	-5268.00843895	Eh
Kinetic Energy	2631.00004449	Eh
Virial Ratio	2.00228368
Dispersion correction	-0.019000584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.10868	-21.58755	0.52113
y	-13.15635	12.45979	-0.69656
z	-0.81128	-0.53630	-1.34758
μ [Debye]			4.07698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00839446	Eh
Final Single Point Energy	-2637.02739505
CPCM Dielectric	-0.01513731	Eh
Nuclear Repulsion	2145.86347767	Eh
Dispersion correction	-0.019000584	Eh

Report data

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