Prothiofos_CONF189_octanol

Title:	Prothiofos_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394230
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_CONF189_octanol
Cl	-1.504947	-2.031679	-1.435534
Cl	-5.321937	1.298653	0.345017
S	3.049029	-0.881590	-0.467345
S	1.248101	0.220170	2.219506
P	1.593593	0.350961	0.335364
O	0.315355	0.050630	-0.632571
O	2.003329	1.780294	-0.250103
C	2.966576	-2.331331	0.647712
C	1.763006	-3.230079	0.435087
C	1.702144	-3.867933	-0.941678
C	-0.975702	0.382004	-0.356442
C	3.064411	2.567925	0.328497
C	-1.958961	-0.536749	-0.711570
C	-1.350566	1.589416	0.213343
C	2.826862	4.011912	-0.028615
C	-3.299707	-0.259248	-0.505829
C	-2.687458	1.874378	0.435119
C	-3.650795	0.947734	0.075303
H	3.024419	-1.965277	1.673158
H	3.895856	-2.866878	0.441066
H	1.820763	-4.010890	1.198705
H	0.844272	-2.676858	0.641290
H	2.598988	-4.457704	-1.142619
H	0.844838	-4.536973	-1.021685
H	1.611544	-3.122295	-1.732351
H	3.077499	2.433146	1.412282
H	4.017205	2.214077	-0.069557
H	-0.607945	2.330335	0.475843
H	1.889322	4.377404	0.391030
H	3.635067	4.618585	0.380043
H	2.810010	4.162618	-1.108393
H	-4.052632	-0.981109	-0.791227
H	-2.965642	2.819229	0.880800

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	1.721937
Cl2	C18	1.728758
S3	C8	1.830819
S3	P5	2.069255
S4	P5	1.920016
P5	O6	1.631254
P5	O7	1.598014
O6	C11	1.361207
O7	C12	1.442579
C8	H20	1.092279
C8	H19	1.090358
C8	C9	1.517082
C9	C10	1.518566
C9	H21	1.093670
C9	H22	1.092083
C10	H25	1.090572
C10	H23	1.092033
C10	H24	1.090408
C11	C14	1.386731
C11	C13	1.391769
C12	H26	1.092212
C12	C15	1.506339
C12	H27	1.091546
C13	C16	1.384535
C14	C17	1.384799
C14	H28	1.081366
C15	H31	1.090375
C15	H29	1.090260
C15	H30	1.090068
C16	H32	1.081403
C16	C18	1.384840
C17	H33	1.081093
C17	C18	1.384252

Solvation input


CPCM Dielectric	-0.01450318Eh
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	-2637.01241723	Eh
Nuclear Repulsion	2124.65470346	Eh
Electronic Energy	-4761.66712069	Eh
One Electron Energy	-7861.42614851	Eh
Two Electron Energy	3099.75902781	Eh
Potential Energy	-5268.01798135	Eh
Kinetic Energy	2631.00556412	Eh
Virial Ratio	2.00228310
Dispersion correction	-0.018109007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.14194	-27.83752	1.30442
y	-0.99740	1.43911	0.44170
z	2.30949	-2.34011	-0.03062
μ [Debye]			3.50136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01241723	Eh
Final Single Point Energy	-2637.03052624
CPCM Dielectric	-0.01450318	Eh
Nuclear Repulsion	2124.65470346	Eh
Dispersion correction	-0.018109007	Eh

Report data

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