Prothiofos_CONF548_octanol

Title:	Prothiofos_CONF548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394063
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_CONF548_octanol
Cl	-0.994198	2.704047	0.485212
Cl	-4.953893	-0.917423	0.478261
S	2.624145	-1.452579	-1.107543
S	1.551375	0.013166	1.779898
P	1.849151	0.198348	-0.108274
O	0.508273	0.627962	-0.955370
O	2.860698	1.292079	-0.665848
C	2.664122	-2.741764	0.185478
C	1.353812	-3.482370	0.366511
C	1.487821	-4.568009	1.423711
C	-0.747378	0.242385	-0.592097
C	2.661826	2.724087	-0.597382
C	-1.574862	1.135313	0.080144
C	-1.229456	-1.011836	-0.929736
C	2.840803	3.282506	0.792532
C	-2.874584	0.785614	0.407144
C	-2.523304	-1.379784	-0.600879
C	-3.333643	-0.476070	0.066849
H	3.005214	-2.284167	1.114299
H	3.452828	-3.418183	-0.150701
H	0.572097	-2.778208	0.658561
H	1.047411	-3.922614	-0.585047
H	1.756607	-4.146324	2.393827
H	0.548751	-5.108104	1.548821
H	2.253841	-5.297255	1.153783
H	3.417216	3.126681	-1.270313
H	1.684731	2.980564	-1.008189
H	-0.593396	-1.702953	-1.467312
H	2.829934	4.371581	0.729870
H	2.044350	2.980185	1.469899
H	3.796192	2.983552	1.224171
H	-3.513552	1.489262	0.922797
H	-2.889218	-2.361179	-0.868794

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	1.721098
Cl2	C18	1.728948
S3	C8	1.826335
S3	P5	2.079595
S4	P5	1.920457
P5	O7	1.590712
P5	O6	1.643196
O6	C11	1.362827
O7	C12	1.447372
C8	H19	1.090159
C8	H20	1.092070
C8	C9	1.515976
C9	C10	1.521263
C9	H22	1.092318
C9	H21	1.091886
C10	H23	1.091416
C10	H25	1.091534
C10	H24	1.090508
C11	C13	1.390668
C11	C14	1.385449
C12	H26	1.088821
C12	H27	1.090531
C12	C15	1.508551
C13	C16	1.385098
C14	H28	1.082221
C14	C17	1.384765
C15	H29	1.090930
C15	H31	1.090162
C15	H30	1.088376
C16	H32	1.081341
C16	C18	1.385057
C17	H33	1.081114
C17	C18	1.385355

Solvation input


CPCM Dielectric	-0.01420007Eh
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	-2637.00872941	Eh
Nuclear Repulsion	2148.02336912	Eh
Electronic Energy	-4785.03209853	Eh
One Electron Energy	-7908.13255654	Eh
Two Electron Energy	3123.10045801	Eh
Potential Energy	-5268.01441194	Eh
Kinetic Energy	2631.00568252	Eh
Virial Ratio	2.00228165
Dispersion correction	-0.019008842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.30834	-22.99658	0.31175
y	-14.02305	13.55417	-0.46888
z	3.06358	-3.76565	-0.70207
μ [Debye]			2.28753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00872941	Eh
Final Single Point Energy	-2637.02773826
CPCM Dielectric	-0.01420007	Eh
Nuclear Repulsion	2148.02336912	Eh
Dispersion correction	-0.019008842	Eh

Report data

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