Prothiofos_CONF133_octanol

Title:	Prothiofos_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394264
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_CONF133_octanol
Cl	-1.522370	2.126361	1.479725
Cl	-4.768091	-1.750825	-0.306840
S	1.970573	-1.042488	-1.099981
S	1.835847	0.896876	1.683745
P	1.621132	0.815466	-0.221432
O	0.181193	1.338946	-0.812337
O	2.482517	1.810157	-1.119174
C	1.821309	-2.199882	0.306608
C	0.398865	-2.512423	0.729208
C	0.388890	-3.509655	1.878924
C	-0.971089	0.616649	-0.691610
C	3.763284	2.320577	-0.697863
C	-1.852632	0.868545	0.355202
C	-1.300262	-0.331709	-1.647946
C	4.871708	1.307987	-0.850087
C	-3.026833	0.141975	0.474581
C	-2.471191	-1.062154	-1.543050
C	-3.314544	-0.830407	-0.468758
H	2.412291	-1.800860	1.132065
H	2.328229	-3.098886	-0.051390
H	-0.106750	-1.595258	1.038326
H	-0.159466	-2.911285	-0.120061
H	0.877459	-4.446021	1.603037
H	0.905213	-3.111295	2.754276
H	-0.631942	-3.747416	2.179271
H	3.935258	3.186306	-1.334880
H	3.692780	2.673556	0.333265
H	-0.637658	-0.495342	-2.486284
H	5.821512	1.793359	-0.622776
H	4.759440	0.468833	-0.163018
H	4.928327	0.921741	-1.868120
H	-3.705520	0.339024	1.293175
H	-2.712717	-1.803810	-2.291907

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	1.719223
Cl2	C18	1.728058
S3	C8	1.827658
S3	P5	2.084694
S4	P5	1.918966
P5	O7	1.592901
P5	O6	1.642140
O6	C11	1.365299
O7	C12	1.441664
C8	C9	1.516450
C8	H19	1.090806
C8	H20	1.092400
C9	H22	1.091825
C9	H21	1.091967
C9	C10	1.521978
C10	H25	1.090338
C10	H24	1.091568
C10	H23	1.091602
C11	C13	1.391541
C11	C14	1.386476
C12	C15	1.509011
C12	H27	1.092149
C12	H26	1.088509
C13	C16	1.385967
C14	H28	1.081032
C14	C17	1.384062
C15	H29	1.090589
C15	H31	1.090313
C15	H30	1.090343
C16	H32	1.081453
C16	C18	1.384988
C17	H33	1.081284
C17	C18	1.385299

Solvation input


CPCM Dielectric	-0.01473824Eh
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	-2637.00749189	Eh
Nuclear Repulsion	2167.82981880	Eh
Electronic Energy	-4804.83731068	Eh
One Electron Energy	-7947.82981488	Eh
Two Electron Energy	3142.99250420	Eh
Potential Energy	-5268.01998218	Eh
Kinetic Energy	2631.01249029	Eh
Virial Ratio	2.00227859
Dispersion correction	-0.019354819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.48843	-26.57397	0.91446
y	-14.21554	13.11563	-1.09991
z	-0.05438	-0.78705	-0.84143
μ [Debye]			4.21820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00749189	Eh
Final Single Point Energy	-2637.02684671
CPCM Dielectric	-0.01473824	Eh
Nuclear Repulsion	2167.8298188	Eh
Dispersion correction	-0.019354819	Eh

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