Prothiofos_CONF363_octanol

Title:	Prothiofos_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394154
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_CONF363_octanol
Cl	-0.580556	1.381946	-2.430338
Cl	-4.919741	2.341833	0.586006
S	2.256379	-1.921077	-1.227814
S	0.979447	-1.653829	1.950196
P	1.090372	-0.927652	0.171684
O	-0.282529	-0.986673	-0.719627
O	1.470389	0.620016	0.078233
C	3.433032	-2.883125	-0.206947
C	4.773377	-2.206623	0.009745
C	4.710630	-0.920264	0.813580
C	-1.355158	-0.204137	-0.391891
C	1.698655	1.484269	1.210606
C	-1.613946	0.948416	-1.124988
C	-2.208728	-0.572082	0.635241
C	0.435902	2.191256	1.634172
C	-2.714099	1.737020	-0.829104
C	-3.310164	0.208020	0.943410
C	-3.546909	1.360229	0.211640
H	3.556126	-3.815102	-0.759575
H	2.941672	-3.130755	0.735330
H	5.403567	-2.933930	0.530244
H	5.252460	-2.023859	-0.954735
H	4.174188	-0.136002	0.277635
H	4.218401	-1.072738	1.775291
H	5.714169	-0.542398	1.012065
H	2.122619	0.911168	2.036506
H	2.451665	2.196342	0.875872
H	-2.020415	-1.481840	1.189057
H	0.674110	2.878130	2.447819
H	0.008203	2.777001	0.820231
H	-0.318021	1.493451	2.000301
H	-2.912137	2.631374	-1.403908
H	-3.972762	-0.087229	1.745080

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	1.720402
Cl2	C18	1.728689
S3	P5	2.074864
S3	C8	1.830906
S4	P5	1.924251
P5	O7	1.596378
P5	O6	1.637918
O6	C11	1.367591
O7	C12	1.442674
C8	C9	1.516949
C8	H19	1.090473
C8	H20	1.091165
C9	H21	1.094091
C9	H22	1.092312
C9	C10	1.518159
C10	H23	1.090905
C10	H25	1.090536
C10	H24	1.091066
C11	C14	1.385267
C11	C13	1.390245
C12	H27	1.089091
C12	H26	1.091009
C12	C15	1.507907
C13	C16	1.385561
C14	C17	1.384445
C14	H28	1.081588
C15	H30	1.090194
C15	H29	1.091128
C15	H31	1.090588
C16	H32	1.081429
C16	C18	1.385169
C17	H33	1.081149
C17	C18	1.385323

Solvation input


CPCM Dielectric	-0.01393951Eh
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	-2637.00903675	Eh
Nuclear Repulsion	2157.67589097	Eh
Electronic Energy	-4794.68492772	Eh
One Electron Energy	-7927.43636648	Eh
Two Electron Energy	3132.75143876	Eh
Potential Energy	-5268.02265780	Eh
Kinetic Energy	2631.01362104	Eh
Virial Ratio	2.00227875
Dispersion correction	-0.020092872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16107	-31.16879	0.99227
y	-6.08672	6.35471	0.26799
z	13.85217	-13.24661	0.60556
μ [Debye]			3.03224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00903675	Eh
Final Single Point Energy	-2637.02912962
CPCM Dielectric	-0.01393951	Eh
Nuclear Repulsion	2157.67589097	Eh
Dispersion correction	-0.020092872	Eh

Report data

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