Prothiofos_CONF159_octanol

Title:	Prothiofos_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394247
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_CONF159_octanol
Cl	-1.440161	-1.766269	-1.749821
Cl	-5.429051	0.904838	0.658960
S	2.860529	-0.558439	-0.956923
S	1.034116	0.029736	1.900470
P	1.460039	0.535843	0.097070
O	0.191545	0.487558	-0.936358
O	1.961166	2.031060	-0.153900
C	2.307728	-2.270921	-0.591160
C	3.033222	-2.891129	0.586444
C	2.525825	-4.300952	0.849928
C	-1.105025	0.615219	-0.533639
C	2.760695	2.766232	0.799216
C	-1.998379	-0.396257	-0.867846
C	-1.560745	1.721769	0.166390
C	4.193114	2.298679	0.838517
C	-3.334914	-0.310448	-0.512775
C	-2.891463	1.817891	0.535787
C	-3.765528	0.797634	0.196868
H	2.496489	-2.825306	-1.511747
H	1.227563	-2.269064	-0.442234
H	4.106930	-2.909384	0.386462
H	2.885248	-2.271331	1.472466
H	3.048917	-4.751402	1.694105
H	1.459943	-4.301151	1.085424
H	2.674374	-4.950680	-0.014419
H	2.697293	3.799942	0.463383
H	2.294780	2.701789	1.784205
H	-0.881912	2.525880	0.417647
H	4.289844	1.293099	1.248111
H	4.651251	2.319931	-0.150625
H	4.761882	2.971210	1.482073
H	-4.021068	-1.102270	-0.780103
H	-3.234433	2.684004	1.084526

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	1.722330
Cl2	C18	1.729835
S3	C8	1.836291
S3	P5	2.066332
S4	P5	1.920887
P5	O7	1.596806
P5	O6	1.636882
O6	C11	1.363662
O7	C12	1.445045
C8	C9	1.515833
C8	H19	1.091079
C8	H20	1.090385
C9	H22	1.091367
C9	C10	1.521340
C9	H21	1.092325
C10	H23	1.090489
C10	H25	1.091471
C10	H24	1.091587
C11	C14	1.386425
C11	C13	1.390273
C12	C15	1.507307
C12	H26	1.088742
C12	H27	1.091528
C13	C16	1.385556
C14	H28	1.081914
C14	C17	1.384379
C15	H29	1.090099
C15	H31	1.090853
C15	H30	1.090295
C16	H32	1.081320
C16	C18	1.384510
C17	H33	1.081154
C17	C18	1.385561

Solvation input


CPCM Dielectric	-0.01498136Eh
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	-2637.01071888	Eh
Nuclear Repulsion	2119.12812940	Eh
Electronic Energy	-4756.13884828	Eh
One Electron Energy	-7850.40469331	Eh
Two Electron Energy	3094.26584503	Eh
Potential Energy	-5268.01331333	Eh
Kinetic Energy	2631.00259445	Eh
Virial Ratio	2.00228359
Dispersion correction	-0.017852981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.78528	-33.72997	1.05531
y	-5.92981	6.43440	0.50459
z	8.95255	-8.92413	0.02843
μ [Debye]			2.97410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01071888	Eh
Final Single Point Energy	-2637.02857186
CPCM Dielectric	-0.01498136	Eh
Nuclear Repulsion	2119.1281294	Eh
Dispersion correction	-0.017852981	Eh

Report data

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