Prothiofos_CONF66_octanol

Title:	Prothiofos_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394022
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_CONF66_octanol
Cl	-0.743011	1.798841	-2.055961
Cl	-5.510764	-0.202948	-0.598804
S	1.287616	-0.863914	-0.889800
S	1.121958	-0.976051	2.509446
P	1.251667	0.123112	0.942684
O	0.028807	1.183728	0.687733
O	2.459965	1.148086	1.035462
C	2.128555	-2.423457	-0.433700
C	3.617593	-2.285329	-0.178329
C	4.236002	-3.638384	0.144092
C	-1.252130	0.814212	0.401401
C	2.837714	2.063881	-0.020232
C	-1.758006	1.073907	-0.868088
C	-2.072585	0.242775	1.360567
C	4.067909	1.579132	-0.744761
C	-3.071231	0.768714	-1.183441
C	-3.385583	-0.075310	1.056978
C	-3.871783	0.187803	-0.213157
H	1.938238	-3.078124	-1.286715
H	1.605159	-2.845816	0.425232
H	4.102376	-1.852988	-1.056262
H	3.793829	-1.596297	0.650979
H	3.800083	-4.070561	1.046461
H	4.087271	-4.349654	-0.670317
H	5.310027	-3.547025	0.308673
H	2.010519	2.223408	-0.714180
H	3.028536	3.013248	0.479465
H	-1.690201	0.058136	2.355213
H	3.871481	0.673149	-1.317133
H	4.390579	2.351943	-1.443635
H	4.890862	1.387751	-0.055729
H	-3.457102	0.979948	-2.171271
H	-4.019047	-0.520259	1.811665

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	1.722436
Cl2	C18	1.728487
S3	P5	2.081708
S3	C8	1.829585
S4	P5	1.918261
P5	O6	1.638686
P5	O7	1.587187
O6	C11	1.363572
O7	C12	1.447710
C8	H19	1.091991
C8	C9	1.517079
C8	H20	1.090915
C9	C10	1.522216
C9	H21	1.092108
C9	H22	1.092509
C10	H23	1.091363
C10	H25	1.090396
C10	H24	1.091461
C11	C13	1.391026
C11	C14	1.385527
C12	H27	1.089682
C12	C15	1.507748
C12	H26	1.091451
C13	C16	1.384612
C14	C17	1.384669
C14	H28	1.081494
C15	H29	1.089495
C15	H31	1.090249
C15	H30	1.090769
C16	C18	1.385566
C16	H32	1.081353
C17	C18	1.385230
C17	H33	1.081115

Solvation input


CPCM Dielectric	-0.01495750Eh
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	-2637.01094084	Eh
Nuclear Repulsion	2135.82706891	Eh
Electronic Energy	-4772.83800975	Eh
One Electron Energy	-7883.54426127	Eh
Two Electron Energy	3110.70625152	Eh
Potential Energy	-5268.01358090	Eh
Kinetic Energy	2631.00264006	Eh
Virial Ratio	2.00228365
Dispersion correction	-0.018270774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.25487	-38.34901	0.90586
y	-12.86262	12.87275	0.01013
z	1.01856	-2.23183	-1.21327
μ [Debye]			3.84871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01094084	Eh
Final Single Point Energy	-2637.02921161
CPCM Dielectric	-0.0149575	Eh
Nuclear Repulsion	2135.82706891	Eh
Dispersion correction	-0.018270774	Eh

Report data

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