Prothiofos_CONF109_octanol

Title:	Prothiofos_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394277
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_CONF109_octanol
Cl	-1.615385	-1.823283	-1.636994
Cl	-5.233764	1.331402	0.766172
S	3.029363	-0.739733	-0.963098
S	1.362525	-0.047916	1.937667
P	1.616258	0.358331	0.078272
O	0.284587	0.212359	-0.854834
O	2.024550	1.849969	-0.320891
C	3.032759	-2.318000	-0.042220
C	1.804005	-3.174849	-0.276608
C	1.890123	-4.477638	0.503218
C	-0.979099	0.505332	-0.434461
C	3.104521	2.534039	0.355402
C	-1.992304	-0.390700	-0.760456
C	-1.295716	1.661432	0.263362
C	2.566836	3.539259	1.341957
C	-3.306524	-0.139288	-0.401764
C	-2.603385	1.918866	0.638638
C	-3.597824	1.015173	0.304650
H	3.177488	-2.090805	1.014747
H	3.936342	-2.820799	-0.393926
H	0.909128	-2.630301	0.029701
H	1.699175	-3.379250	-1.343994
H	1.952008	-4.293751	1.577332
H	1.008325	-5.093896	0.325398
H	2.765403	-5.062875	0.215413
H	3.765099	1.816824	0.848922
H	3.680798	3.021093	-0.430377
H	-0.531083	2.386362	0.507228
H	1.922395	4.272922	0.856482
H	2.008459	3.056979	2.143963
H	3.402316	4.076804	1.792501
H	-4.084236	-0.842922	-0.664921
H	-2.834611	2.823355	1.183825

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	1.721244
Cl2	C18	1.728960
S3	C8	1.827281
S3	P5	2.070522
S4	P5	1.920096
P5	O6	1.632588
P5	O7	1.597190
O6	C11	1.363616
O7	C12	1.446258
C8	H20	1.092230
C8	C9	1.516234
C8	H19	1.090754
C9	H22	1.091825
C9	C10	1.520791
C9	H21	1.091404
C10	H25	1.091535
C10	H23	1.091497
C10	H24	1.090395
C11	C14	1.387001
C11	C13	1.391305
C12	H26	1.092851
C12	H27	1.089388
C12	C15	1.507602
C13	C16	1.385295
C14	H28	1.081507
C14	C17	1.384595
C15	H29	1.090528
C15	H31	1.090858
C15	H30	1.089767
C16	H32	1.081290
C16	C18	1.384434
C17	H33	1.081108
C17	C18	1.384600

Solvation input


CPCM Dielectric	-0.01466105Eh
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	-2637.01211238	Eh
Nuclear Repulsion	2121.35757041	Eh
Electronic Energy	-4758.36968279	Eh
One Electron Energy	-7854.86070054	Eh
Two Electron Energy	3096.49101775	Eh
Potential Energy	-5268.01768029	Eh
Kinetic Energy	2631.00556791	Eh
Virial Ratio	2.00228298
Dispersion correction	-0.018033109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.28509	-27.98339	1.30170
y	-4.21499	4.68837	0.47338
z	7.95004	-7.92543	0.02461
μ [Debye]			3.52121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01211238	Eh
Final Single Point Energy	-2637.03014549
CPCM Dielectric	-0.01466105	Eh
Nuclear Repulsion	2121.35757041	Eh
Dispersion correction	-0.018033109	Eh

Report data

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