Prothiofos_CONF568_octanol

Title:	Prothiofos_CONF568_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394055
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_CONF568_octanol
Cl	-0.656232	1.785039	-2.249342
Cl	-5.152422	1.752541	0.683072
S	2.749311	-1.401673	-0.974996
S	1.163136	-0.898948	2.039389
P	1.365547	-0.407433	0.190247
O	0.014349	-0.626939	-0.716736
O	1.785733	1.095875	-0.120113
C	2.365193	-3.151013	-0.556437
C	3.217654	-3.697138	0.572632
C	4.699129	-3.759293	0.246322
C	-1.184162	-0.072040	-0.363819
C	1.945794	2.121878	0.883893
C	-1.623068	1.076432	-1.014297
C	-1.988876	-0.664707	0.596227
C	0.644523	2.815453	1.192794
C	-2.847564	1.642312	-0.697736
C	-3.215303	-0.110588	0.922632
C	-3.627200	1.044841	0.278559
H	2.541371	-3.697071	-1.484796
H	1.300230	-3.236521	-0.340268
H	3.049248	-3.106193	1.474876
H	2.847797	-4.703600	0.790913
H	5.111826	-2.769615	0.041934
H	5.262660	-4.177201	1.081182
H	4.889556	-4.385698	-0.627160
H	2.384900	1.689086	1.784250
H	2.669084	2.816266	0.458483
H	-1.659898	-1.571872	1.083809
H	-0.088413	2.132723	1.624448
H	0.832006	3.603549	1.923878
H	0.213454	3.281300	0.307188
H	-3.182251	2.534838	-1.208080
H	-3.835823	-0.579788	1.673462

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	1.721114
Cl2	C18	1.729385
S3	P5	2.064245
S3	C8	1.839274
S4	P5	1.924028
P5	O7	1.591482
P5	O6	1.642114
O6	C11	1.367074
O7	C12	1.444413
C8	H19	1.091361
C8	H20	1.090040
C8	C9	1.516489
C9	H21	1.091614
C9	C10	1.518259
C9	H22	1.094261
C10	H24	1.090507
C10	H25	1.091612
C10	H23	1.091584
C11	C14	1.385824
C11	C13	1.390952
C12	H26	1.091222
C12	H27	1.089173
C12	C15	1.506576
C13	C16	1.385576
C14	C17	1.384815
C14	H28	1.081162
C15	H30	1.091205
C15	H29	1.090706
C15	H31	1.089556
C16	H32	1.081235
C16	C18	1.384903
C17	H33	1.081175
C17	C18	1.385462

Solvation input


CPCM Dielectric	-0.01427248Eh
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	-2637.00848065	Eh
Nuclear Repulsion	2137.84952927	Eh
Electronic Energy	-4774.85800992	Eh
One Electron Energy	-7887.78729131	Eh
Two Electron Energy	3112.92928139	Eh
Potential Energy	-5268.01986156	Eh
Kinetic Energy	2631.01138092	Eh
Virial Ratio	2.00227939
Dispersion correction	-0.018778562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.63478	-27.40513	0.22965
y	-15.76435	15.40803	-0.35631
z	9.80595	-9.63804	0.16791
μ [Debye]			1.15894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00848065	Eh
Final Single Point Energy	-2637.02725921
CPCM Dielectric	-0.01427248	Eh
Nuclear Repulsion	2137.84952927	Eh
Dispersion correction	-0.018778562	Eh

Report data

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