Prothiofos_CONF344_octanol

Title:	Prothiofos_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394165
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_CONF344_octanol
Cl	-1.247507	-1.690575	-1.857335
Cl	-5.384528	1.079380	0.152898
S	3.132548	-0.625619	-0.093964
S	1.004463	-0.115901	2.542293
P	1.534640	0.376372	0.767706
O	0.379533	0.174042	-0.382784
O	1.940811	1.911021	0.646063
C	2.954893	-2.292216	0.646082
C	1.835373	-3.135745	0.069043
C	1.971915	-3.412529	-1.417120
C	-0.946844	0.425440	-0.211880
C	2.375945	2.538714	-0.586167
C	-1.843755	-0.405981	-0.877407
C	-1.439037	1.472454	0.554417
C	3.818057	2.960663	-0.468056
C	-3.210399	-0.206504	-0.776627
C	-2.803809	1.676691	0.671101
C	-3.679290	0.833016	0.008888
H	2.856483	-2.166819	1.724259
H	3.927414	-2.752757	0.459654
H	1.847438	-4.080394	0.620613
H	0.869169	-2.675314	0.285421
H	2.924322	-3.897253	-1.641968
H	1.177395	-4.074117	-1.763194
H	1.917373	-2.497034	-2.007058
H	2.228049	1.874094	-1.440518
H	1.724090	3.399947	-0.730032
H	-0.767881	2.152053	1.061786
H	4.486473	2.107371	-0.350439
H	4.109433	3.488335	-1.376894
H	3.968137	3.637330	0.373520
H	-3.893668	-0.859567	-1.301995
H	-3.170655	2.493881	1.276634

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	1.722194
Cl2	C18	1.728951
S3	C8	1.832150
S3	P5	2.073589
S4	P5	1.916398
P5	O6	1.642814
P5	O7	1.592143
O6	C11	1.360766
O7	C12	1.449735
C8	H20	1.092085
C8	H19	1.089897
C8	C9	1.515863
C9	C10	1.517871
C9	H21	1.093955
C9	H22	1.091955
C10	H23	1.092059
C10	H25	1.090474
C10	H24	1.090288
C11	C14	1.387697
C11	C13	1.392349
C12	H27	1.089649
C12	C15	1.507209
C12	H26	1.092478
C13	C16	1.384797
C14	C17	1.384894
C14	H28	1.081540
C15	H31	1.090253
C15	H29	1.090285
C15	H30	1.090561
C16	H32	1.081369
C16	C18	1.384736
C17	H33	1.081224
C17	C18	1.384478

Solvation input


CPCM Dielectric	-0.01638146Eh
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	-2637.00948308	Eh
Nuclear Repulsion	2136.06357722	Eh
Electronic Energy	-4773.07306030	Eh
One Electron Energy	-7883.99427877	Eh
Two Electron Energy	3110.92121847	Eh
Potential Energy	-5268.00428845	Eh
Kinetic Energy	2630.99480538	Eh
Virial Ratio	2.00228608
Dispersion correction	-0.018650081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.30533	-29.26458	1.04075
y	-3.11061	3.51755	0.40694
z	-3.35789	2.15298	-1.20492
μ [Debye]			4.17706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00948308	Eh
Final Single Point Energy	-2637.02813316
CPCM Dielectric	-0.01638146	Eh
Nuclear Repulsion	2136.06357722	Eh
Dispersion correction	-0.018650081	Eh

Report data

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