Prothiofos_CONF500_octanol

Title:	Prothiofos_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394088
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_CONF500_octanol
Cl	-1.206688	3.072530	-0.656778
Cl	-5.473934	0.025342	0.530436
S	1.878144	-1.672183	-1.285145
S	1.160588	-0.242764	1.757623
P	1.444178	-0.015524	-0.128800
O	0.157394	0.543343	-0.970187
O	2.558719	1.028126	-0.576109
C	3.199454	-2.464050	-0.288555
C	2.673737	-3.560975	0.616835
C	3.809659	-4.215225	1.389276
C	-1.139067	0.381930	-0.584485
C	2.897830	2.187312	0.222088
C	-1.919278	1.521278	-0.424473
C	-1.702738	-0.867818	-0.385025
C	4.163620	1.934711	0.999382
C	-3.259355	1.419682	-0.090104
C	-3.037737	-0.984802	-0.038059
C	-3.803721	0.160858	0.104931
H	3.730662	-1.694669	0.273638
H	3.903999	-2.858071	-1.022846
H	1.942298	-3.141261	1.309720
H	2.151261	-4.309806	0.017110
H	4.343004	-3.489229	2.005935
H	3.431237	-4.993754	2.052578
H	4.536122	-4.678511	0.719072
H	3.023857	3.001643	-0.490400
H	2.073038	2.450943	0.886409
H	-1.103895	-1.760688	-0.514343
H	4.992580	1.674583	0.340440
H	4.439616	2.840099	1.541477
H	4.033206	1.135645	1.729608
H	-3.861811	2.310646	0.022873
H	-3.469061	-1.964263	0.115950

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	1.722827
Cl2	C18	1.728881
S3	P5	2.066393
S3	C8	1.834695
S4	P5	1.921107
P5	O6	1.635872
P5	O7	1.591066
O6	C11	1.362216
O7	C12	1.447697
C8	H19	1.090958
C8	H20	1.091247
C8	C9	1.516362
C9	H22	1.092428
C9	C10	1.521521
C9	H21	1.091445
C10	H25	1.091584
C10	H23	1.091694
C10	H24	1.090541
C11	C13	1.390125
C11	C14	1.385417
C12	H27	1.091378
C12	H26	1.089338
C12	C15	1.506724
C13	C16	1.384894
C14	C17	1.384302
C14	H28	1.082845
C15	H29	1.090434
C15	H30	1.090765
C15	H31	1.090296
C16	C18	1.385284
C16	H32	1.081450
C17	H33	1.081251
C17	C18	1.385538

Solvation input


CPCM Dielectric	-0.01485206Eh
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	-2637.01072490	Eh
Nuclear Repulsion	2099.92849405	Eh
Electronic Energy	-4736.93921895	Eh
One Electron Energy	-7811.96786177	Eh
Two Electron Energy	3075.02864282	Eh
Potential Energy	-5268.02258844	Eh
Kinetic Energy	2631.01186353	Eh
Virial Ratio	2.00228006
Dispersion correction	-0.017283068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.50633	-38.10781	1.39852
y	-18.69450	18.14339	-0.55111
z	8.39846	-8.52449	-0.12603
μ [Debye]			3.83421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0107249	Eh
Final Single Point Energy	-2637.02800797
CPCM Dielectric	-0.01485206	Eh
Nuclear Repulsion	2099.92849405	Eh
Dispersion correction	-0.017283068	Eh

Report data

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