Prothiofos_CONF148_octanol

Title:	Prothiofos_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394258
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_CONF148_octanol
Cl	-1.195548	3.091941	-0.960425
Cl	-5.421172	0.029853	0.310308
S	1.796255	-1.692170	-1.277427
S	1.374430	-0.399174	1.887662
P	1.570099	-0.082838	0.003688
O	0.307384	0.650337	-0.732561
O	2.746053	0.893651	-0.437780
C	3.034330	-2.699008	-0.372842
C	2.405928	-3.755501	0.517587
C	3.475112	-4.557464	1.246267
C	-1.007894	0.452686	-0.444548
C	3.290375	1.915245	0.428978
C	-1.851150	1.556216	-0.539366
C	-1.542264	-0.781235	-0.105186
C	2.375963	3.106521	0.568518
C	-3.211371	1.433221	-0.313023
C	-2.899786	-0.915454	0.133506
C	-3.723445	0.191976	0.026722
H	3.693258	-2.033970	0.186285
H	3.639949	-3.155648	-1.156986
H	1.742710	-3.277513	1.240158
H	1.789657	-4.421255	-0.090507
H	4.144512	-5.062596	0.547605
H	4.084398	-3.917585	1.886889
H	3.023050	-5.321545	1.879425
H	3.519798	1.477264	1.402193
H	4.229931	2.195901	-0.043408
H	-0.910948	-1.657542	-0.040026
H	2.891505	3.873239	1.148125
H	2.121162	3.534291	-0.400664
H	1.455888	2.858940	1.097819
H	-3.854863	2.298185	-0.397383
H	-3.302177	-1.884008	0.395574

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	1.722079
Cl2	C18	1.728867
S3	C8	1.834346
S3	P5	2.069384
S4	P5	1.920342
P5	O6	1.635255
P5	O7	1.591004
O6	C11	1.360872
O7	C12	1.446102
C8	H20	1.090952
C8	C9	1.517870
C8	H19	1.090452
C9	H22	1.092152
C9	C10	1.522259
C9	H21	1.091073
C10	H23	1.091505
C10	H24	1.091362
C10	H25	1.090444
C11	C13	1.392067
C11	C14	1.386823
C12	H26	1.091609
C12	C15	1.508230
C12	H27	1.088431
C13	C16	1.384399
C14	H28	1.081998
C14	C17	1.384866
C15	H29	1.090681
C15	H30	1.089598
C15	H31	1.089951
C16	C18	1.385040
C16	H32	1.081370
C17	C18	1.384275
C17	H33	1.081062

Solvation input


CPCM Dielectric	-0.01448681Eh
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	-2637.01010963	Eh
Nuclear Repulsion	2105.56714394	Eh
Electronic Energy	-4742.57725357	Eh
One Electron Energy	-7823.18234725	Eh
Two Electron Energy	3080.60509368	Eh
Potential Energy	-5268.02006081	Eh
Kinetic Energy	2631.00995118	Eh
Virial Ratio	2.00228055
Dispersion correction	-0.017547123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.03657	-32.64011	1.39646
y	-17.70558	17.05849	-0.64708
z	8.03453	-8.12303	-0.08849
μ [Debye]			3.91854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01010963	Eh
Final Single Point Energy	-2637.02765676
CPCM Dielectric	-0.01448681	Eh
Nuclear Repulsion	2105.56714394	Eh
Dispersion correction	-0.017547123	Eh

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