Prothiofos_CONF415_octanol

Title:	Prothiofos_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394133
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_CONF415_octanol
Cl	-1.517405	-1.491282	1.599733
Cl	-5.143658	0.512903	-1.811421
S	1.208480	-1.015095	-0.749463
S	2.667373	0.612471	1.902922
P	1.410988	0.664128	0.455558
O	-0.067621	0.992445	1.071285
O	1.511536	1.838594	-0.620042
C	1.810477	-2.353045	0.346911
C	3.284761	-2.651060	0.150168
C	3.741933	-3.761722	1.084732
C	-1.225982	0.882908	0.355292
C	2.456229	1.898640	-1.710990
C	-2.023221	-0.244762	0.526587
C	-1.652329	1.898818	-0.484760
C	3.901582	1.802013	-1.289847
C	-3.232736	-0.363891	-0.136197
C	-2.860056	1.793478	-1.154687
C	-3.635387	0.658952	-0.978885
H	1.194174	-3.215906	0.091462
H	1.587289	-2.089023	1.379982
H	3.464606	-2.938112	-0.888327
H	3.866187	-1.746503	0.336971
H	3.601081	-3.483896	2.130644
H	3.189947	-4.686852	0.909280
H	4.800872	-3.978376	0.941189
H	2.208943	1.120951	-2.435863
H	2.258735	2.861696	-2.178735
H	-1.050196	2.789482	-0.601773
H	4.158533	2.545948	-0.536857
H	4.161632	0.815290	-0.908525
H	4.520823	1.987590	-2.168353
H	-3.846726	-1.242455	0.005453
H	-3.186531	2.594181	-1.803760

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	1.720844
Cl2	C18	1.728967
S3	P5	2.076746
S3	C8	1.831542
S4	P5	1.917299
P5	O6	1.634991
P5	O7	1.595743
O6	C11	1.366179
O7	C12	1.444375
C8	H20	1.089383
C8	C9	1.516916
C8	H19	1.090694
C9	H21	1.092344
C9	H22	1.091410
C9	C10	1.521836
C10	H24	1.091484
C10	H25	1.090365
C10	H23	1.091310
C11	C14	1.385472
C11	C13	1.391608
C12	C15	1.508557
C12	H27	1.088699
C12	H26	1.091509
C13	C16	1.384341
C14	H28	1.081452
C14	C17	1.385100
C15	H29	1.089246
C15	H30	1.089337
C15	H31	1.090720
C16	H32	1.081167
C16	C18	1.385084
C17	H33	1.081206
C17	C18	1.385350

Solvation input


CPCM Dielectric	-0.01620969Eh
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	-2637.00816234	Eh
Nuclear Repulsion	2143.58745309	Eh
Electronic Energy	-4780.59561543	Eh
One Electron Energy	-7899.17692271	Eh
Two Electron Energy	3118.58130728	Eh
Potential Energy	-5268.01681356	Eh
Kinetic Energy	2631.00865122	Eh
Virial Ratio	2.00228031
Dispersion correction	-0.018302786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.82213	-36.41921	0.40292
y	-7.48586	7.22868	-0.25718
z	-5.68937	3.78401	-1.90536
μ [Debye]			4.99311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00816234	Eh
Final Single Point Energy	-2637.02646513
CPCM Dielectric	-0.01620969	Eh
Nuclear Repulsion	2143.58745309	Eh
Dispersion correction	-0.018302786	Eh

Report data

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