Prothiofos_CONF49_octanol

Title:	Prothiofos_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394093
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_CONF49_octanol
Cl	-1.504550	1.407055	1.991854
Cl	-4.706350	-1.857118	-0.818623
S	1.859199	-1.057702	-0.728506
S	2.219405	1.292422	1.718938
P	1.671944	0.910524	-0.080722
O	0.153801	1.390306	-0.456361
O	2.384326	1.733813	-1.249643
C	1.909799	-1.998615	0.839317
C	0.563776	-2.233643	1.493846
C	-0.405803	-3.033353	0.643105
C	-0.959213	0.607106	-0.526576
C	3.734913	2.226478	-1.139622
C	-1.839550	0.535076	0.547582
C	-1.262462	-0.066541	-1.699841
C	4.770431	1.145908	-1.322489
C	-3.000073	-0.218679	0.461626
C	-2.417215	-0.822525	-1.801158
C	-3.271630	-0.898553	-0.713217
H	2.604570	-1.492684	1.508639
H	2.371072	-2.944449	0.546660
H	0.761333	-2.769951	2.427290
H	0.122622	-1.277451	1.784401
H	-0.646979	-2.520263	-0.288116
H	0.008620	-4.009985	0.385334
H	-1.341447	-3.204771	1.175824
H	3.815049	2.978144	-1.923806
H	3.858619	2.730604	-0.179319
H	-0.594777	0.009011	-2.547749
H	4.759321	0.420570	-0.508707
H	4.637945	0.614480	-2.264876
H	5.758071	1.609155	-1.336481
H	-3.674891	-0.272135	1.304894
H	-2.639892	-1.346541	-2.720057

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	1.720027
Cl2	C18	1.728693
S3	P5	2.080529
S3	C8	1.829193
S4	P5	1.919462
P5	O6	1.635865
P5	O7	1.597395
O6	C11	1.362767
O7	C12	1.441842
C8	H19	1.089341
C8	C9	1.515066
C8	H20	1.092256
C9	H21	1.094519
C9	C10	1.517689
C9	H22	1.092402
C10	H24	1.091789
C10	H25	1.090231
C10	H23	1.090229
C11	C14	1.386474
C11	C13	1.390682
C12	H27	1.091617
C12	C15	1.507770
C12	H26	1.089205
C13	C16	1.386488
C14	C17	1.383919
C14	H28	1.081878
C15	H31	1.090975
C15	H30	1.089982
C15	H29	1.090174
C16	H32	1.081359
C16	C18	1.384279
C17	H33	1.080996
C17	C18	1.385432

Solvation input


CPCM Dielectric	-0.01521838Eh
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	-2637.00673103	Eh
Nuclear Repulsion	2186.33494471	Eh
Electronic Energy	-4823.34167574	Eh
One Electron Energy	-7984.73613290	Eh
Two Electron Energy	3161.39445717	Eh
Potential Energy	-5268.02126105	Eh
Kinetic Energy	2631.01453003	Eh
Virial Ratio	2.00227752
Dispersion correction	-0.020860861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.43504	-24.64865	0.78640
y	-10.96853	9.84675	-1.12179
z	-4.09785	3.08356	-1.01430
μ [Debye]			4.33272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00673103	Eh
Final Single Point Energy	-2637.02759189
CPCM Dielectric	-0.01521838	Eh
Nuclear Repulsion	2186.33494471	Eh
Dispersion correction	-0.020860861	Eh

Report data

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