Prothiofos_CONF55_octanol

Title:	Prothiofos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394062
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_CONF55_octanol
Cl	-0.939032	2.700875	-0.144468
Cl	-5.399718	-0.246331	0.298968
S	2.868989	-1.166282	-0.762225
S	0.990783	0.106419	1.787058
P	1.503052	0.227746	-0.058390
O	0.266509	0.161223	-1.126825
O	2.153792	1.580315	-0.596698
C	2.605217	-2.589626	0.349736
C	1.322577	-3.355932	0.091634
C	1.237640	-4.588938	0.979548
C	-1.045003	0.073236	-0.759252
C	3.278595	2.186745	0.070351
C	-1.739188	1.184700	-0.290798
C	-1.710791	-1.132567	-0.907858
C	3.347908	3.633620	-0.343234
C	-3.082004	1.091085	0.036247
C	-3.054269	-1.240173	-0.590648
C	-3.725313	-0.126253	-0.112603
H	2.665947	-2.232091	1.378840
H	3.479537	-3.219347	0.170896
H	0.464102	-2.709353	0.285272
H	1.272838	-3.646456	-0.959890
H	1.263187	-4.321017	2.037266
H	0.309324	-5.132660	0.800975
H	2.064440	-5.275910	0.789717
H	3.155719	2.099149	1.152305
H	4.188022	1.652364	-0.212280
H	-1.174124	-1.992495	-1.287052
H	4.206721	4.099654	0.139867
H	3.472940	3.739721	-1.421119
H	2.455031	4.179564	-0.038027
H	-3.613019	1.958864	0.402917
H	-3.564159	-2.186072	-0.711973

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	1.720595
Cl2	C18	1.728422
S3	P5	2.074724
S3	C8	1.825361
S4	P5	1.919067
P5	O7	1.594579
P5	O6	1.635548
O6	C11	1.364887
O7	C12	1.441490
C8	H20	1.092231
C8	H19	1.091134
C8	C9	1.516248
C9	H22	1.092054
C9	H21	1.092035
C9	C10	1.521811
C10	H23	1.091422
C10	H24	1.090547
C10	H25	1.091588
C11	C13	1.391652
C11	C14	1.385395
C12	H26	1.092427
C12	C15	1.506421
C12	H27	1.092017
C13	C16	1.385235
C14	H28	1.082255
C14	C17	1.384606
C15	H31	1.090154
C15	H30	1.090287
C15	H29	1.090016
C16	C18	1.384888
C16	H32	1.081418
C17	C18	1.385512
C17	H33	1.081403

Solvation input


CPCM Dielectric	-0.01609758Eh
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	-2637.01107363	Eh
Nuclear Repulsion	2136.80573800	Eh
Electronic Energy	-4773.81681163	Eh
One Electron Energy	-7885.94562595	Eh
Two Electron Energy	3112.12881432	Eh
Potential Energy	-5268.02754774	Eh
Kinetic Energy	2631.01647411	Eh
Virial Ratio	2.00227843
Dispersion correction	-0.017736106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.23813	-26.18181	1.05632
y	-16.12338	15.11560	-1.00778
z	2.35027	-2.65611	-0.30584
μ [Debye]			3.79144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01107363	Eh
Final Single Point Energy	-2637.02880973
CPCM Dielectric	-0.01609758	Eh
Nuclear Repulsion	2136.805738	Eh
Dispersion correction	-0.017736106	Eh

Report data

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