Prothiofos_CONF190_octanol

Title:	Prothiofos_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394229
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_CONF190_octanol
Cl	-1.114025	2.668111	0.620026
Cl	-4.892205	-1.095206	0.099465
S	2.290767	-1.613005	-0.703942
S	1.631811	0.580788	1.832880
P	1.839612	0.315259	-0.056449
O	0.552785	0.790252	-0.965755
O	2.971165	1.125507	-0.826692
C	2.061122	-2.612584	0.813217
C	0.628331	-3.023784	1.090361
C	0.052501	-3.981442	0.061819
C	-0.712022	0.344820	-0.707822
C	3.441219	2.427121	-0.411178
C	-1.592852	1.121639	0.039276
C	-1.149445	-0.859847	-1.235770
C	2.516560	3.539728	-0.833591
C	-2.883627	0.682513	0.286518
C	-2.436117	-1.311848	-0.996580
C	-3.287201	-0.540264	-0.223194
H	2.494465	-2.059502	1.645499
H	2.694246	-3.485768	0.640618
H	0.623345	-3.503219	2.073646
H	0.001485	-2.134336	1.186437
H	0.068181	-3.561793	-0.945110
H	0.615969	-4.916196	0.036007
H	-0.983359	-4.228386	0.296731
H	3.593782	2.427392	0.669909
H	4.415520	2.528711	-0.885871
H	-0.479900	-1.446348	-1.849838
H	1.560428	3.502060	-0.312813
H	2.984728	4.494355	-0.589754
H	2.331562	3.523748	-1.907739
H	-3.560610	1.291540	0.869832
H	-2.762315	-2.254929	-1.412622

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	1.719919
Cl2	C18	1.728614
S3	P5	2.083504
S3	C8	1.831302
S4	P5	1.919180
P5	O7	1.590657
P5	O6	1.645715
O6	C11	1.365531
O7	C12	1.444923
C8	C9	1.516174
C8	H20	1.092285
C8	H19	1.089210
C9	H21	1.093953
C9	C10	1.518745
C9	H22	1.092376
C10	H24	1.091754
C10	H25	1.090491
C10	H23	1.090989
C11	C14	1.386106
C11	C13	1.391928
C12	H26	1.091799
C12	C15	1.507090
C12	H27	1.088539
C13	C16	1.385662
C14	H28	1.081366
C14	C17	1.384573
C15	H30	1.090849
C15	H31	1.090080
C15	H29	1.089411
C16	H32	1.081423
C16	C18	1.384869
C17	H33	1.081156
C17	C18	1.384851

Solvation input


CPCM Dielectric	-0.01409185Eh
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	-2637.00800879	Eh
Nuclear Repulsion	2175.33670729	Eh
Electronic Energy	-4812.34471608	Eh
One Electron Energy	-7962.81348430	Eh
Two Electron Energy	3150.46876821	Eh
Potential Energy	-5268.02197652	Eh
Kinetic Energy	2631.01396773	Eh
Virial Ratio	2.00227822
Dispersion correction	-0.019983197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.12823	-18.63412	0.49411
y	-11.62799	10.91402	-0.71396
z	-1.59205	1.13760	-0.45445
μ [Debye]			2.49097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00800879	Eh
Final Single Point Energy	-2637.02799199
CPCM Dielectric	-0.01409185	Eh
Nuclear Repulsion	2175.33670729	Eh
Dispersion correction	-0.019983197	Eh

Report data

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