Prothiofos_CONF251_octanol

Title:	Prothiofos_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394203
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_CONF251_octanol
Cl	-1.552271	-2.020501	-1.434460
Cl	-5.335360	1.160290	0.656292
S	2.958524	-0.707336	-0.945845
S	1.192412	0.065578	1.945988
P	1.537526	0.389141	0.083127
O	0.234817	0.207359	-0.889882
O	2.023604	1.862200	-0.302165
C	2.213494	-2.373097	-1.128988
C	1.856135	-3.106233	0.149728
C	3.010132	-3.268198	1.121547
C	-1.045168	0.456754	-0.490383
C	2.650939	2.772002	0.625339
C	-2.005254	-0.525458	-0.709596
C	-1.425130	1.659944	0.085719
C	4.110558	2.451209	0.825089
C	-3.330721	-0.314258	-0.366274
C	-2.744290	1.881694	0.441896
C	-3.685512	0.890953	0.215382
H	2.989297	-2.913601	-1.675777
H	1.356867	-2.284263	-1.794290
H	1.016022	-2.614089	0.642342
H	1.490584	-4.089754	-0.159456
H	3.859492	-3.770730	0.654012
H	3.356850	-2.304875	1.497031
H	2.706843	-3.864342	1.982963
H	2.524187	3.755060	0.174457
H	2.109393	2.763963	1.572854
H	-0.698114	2.444960	0.247041
H	4.652466	2.440113	-0.120993
H	4.559281	3.218680	1.457220
H	4.253897	1.490892	1.322820
H	-4.067670	-1.084886	-0.547349
H	-3.027302	2.823420	0.891434

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	1.722143
Cl2	C18	1.728856
S3	P5	2.068884
S3	C8	1.833949
S4	P5	1.921991
P5	O7	1.598319
P5	O6	1.636106
O6	C11	1.363876
O7	C12	1.442759
C8	C9	1.516677
C8	H19	1.092242
C8	H20	1.088268
C9	C10	1.517358
C9	H22	1.093863
C9	H21	1.091176
C10	H23	1.092035
C10	H24	1.090501
C10	H25	1.090600
C11	C14	1.387058
C11	C13	1.390885
C12	C15	1.507745
C12	H27	1.091385
C12	H26	1.088928
C13	C16	1.385402
C14	H28	1.082048
C14	C17	1.384275
C15	H31	1.091096
C15	H30	1.090850
C15	H29	1.090348
C16	H32	1.081550
C16	C18	1.384462
C17	H33	1.081216
C17	C18	1.385199

Solvation input


CPCM Dielectric	-0.01523011Eh
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	-2637.00822937	Eh
Nuclear Repulsion	2140.64829882	Eh
Electronic Energy	-4777.65652819	Eh
One Electron Energy	-7893.37776797	Eh
Two Electron Energy	3115.72123978	Eh
Potential Energy	-5268.00755835	Eh
Kinetic Energy	2630.99932898	Eh
Virial Ratio	2.00228389
Dispersion correction	-0.019038149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.33726	-32.60721	0.73006
y	-2.77701	3.29015	0.51314
z	6.58453	-6.98793	-0.40340
μ [Debye]			2.48919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00822937	Eh
Final Single Point Energy	-2637.02726752
CPCM Dielectric	-0.01523011	Eh
Nuclear Repulsion	2140.64829882	Eh
Dispersion correction	-0.019038149	Eh

Report data

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