Prothiofos_CONF136_octanol

Title:	Prothiofos_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394262
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_CONF136_octanol
Cl	-1.513103	1.902821	1.713219
Cl	-4.749770	-1.779481	-0.464097
S	1.899117	-0.985908	-1.108395
S	1.956739	0.928858	1.695227
P	1.623282	0.865630	-0.193107
O	0.158712	1.411514	-0.689754
O	2.445132	1.863090	-1.126808
C	1.763914	-2.151157	0.292211
C	0.350204	-2.401227	0.780363
C	0.341899	-3.423306	1.907566
C	-0.986197	0.670020	-0.632843
C	3.771598	2.323503	-0.797263
C	-1.854461	0.789691	0.447670
C	-1.319760	-0.170247	-1.684242
C	4.833981	1.290242	-1.076063
C	-3.018765	0.038736	0.501427
C	-2.480950	-0.922627	-1.646269
C	-3.310315	-0.824420	-0.541281
H	2.412600	-1.791765	1.091485
H	2.208816	-3.068072	-0.100260
H	-0.089229	-1.467362	1.135877
H	-0.270016	-2.748991	-0.048451
H	0.930018	-3.078861	2.760029
H	-0.674267	-3.602776	2.260806
H	0.752625	-4.381741	1.585223
H	3.914963	3.206182	-1.418853
H	3.796279	2.642131	0.246526
H	-0.668969	-0.234521	-2.544829
H	4.760080	0.431004	-0.409288
H	4.793092	0.936980	-2.106264
H	5.812893	1.745469	-0.918528
H	-3.684525	0.131107	1.348322
H	-2.725806	-1.578664	-2.469914

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	1.719651
Cl2	C18	1.729199
S3	C8	1.826960
S3	P5	2.083754
S4	P5	1.918592
P5	O7	1.594416
P5	O6	1.640004
O6	C11	1.365236
O7	C12	1.442252
C8	C9	1.516378
C8	H19	1.090319
C8	H20	1.092110
C9	H22	1.092037
C9	H21	1.091602
C9	C10	1.521611
C10	H24	1.090679
C10	H23	1.091430
C10	H25	1.091420
C11	C13	1.391299
C11	C14	1.386634
C12	C15	1.507984
C12	H27	1.091617
C12	H26	1.089059
C13	C16	1.386516
C14	H28	1.080865
C14	C17	1.384153
C15	H31	1.091017
C15	H30	1.089853
C15	H29	1.090110
C16	H32	1.081203
C16	C18	1.384659
C17	H33	1.081078
C17	C18	1.385095

Solvation input


CPCM Dielectric	-0.01491652Eh
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	-2637.00744404	Eh
Nuclear Repulsion	2170.21031745	Eh
Electronic Energy	-4807.21776149	Eh
One Electron Energy	-7952.54810012	Eh
Two Electron Energy	3145.33033863	Eh
Potential Energy	-5268.01978338	Eh
Kinetic Energy	2631.01233934	Eh
Virial Ratio	2.00227863
Dispersion correction	-0.019513231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.07782	-26.23411	0.84371
y	-13.29817	12.22340	-1.07478
z	-1.13292	0.15850	-0.97442
μ [Debye]			4.26574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00744404	Eh
Final Single Point Energy	-2637.02695727
CPCM Dielectric	-0.01491652	Eh
Nuclear Repulsion	2170.21031745	Eh
Dispersion correction	-0.019513231	Eh

Report data

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