Prothiofos_CONF88_octanol

Title:	Prothiofos_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393980
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_CONF88_octanol
Cl	-0.922025	1.142832	-2.500374
Cl	-4.865587	-1.600833	-0.099589
S	1.815544	-0.498686	-0.930553
S	1.694345	0.223032	2.410445
P	1.506830	0.869764	0.608929
O	0.066307	1.538011	0.218852
O	2.342829	2.171922	0.224611
C	2.333750	-2.045346	-0.097200
C	1.313184	-3.159485	-0.249688
C	-0.029160	-2.877752	0.401911
C	-1.076963	0.793174	0.167248
C	3.662060	2.417493	0.751793
C	-1.654098	0.528189	-1.070136
C	-1.692654	0.339278	1.322646
C	4.714632	1.510902	0.162757
C	-2.825050	-0.206663	-1.158491
C	-2.861367	-0.399534	1.249025
C	-3.410147	-0.674029	0.007010
H	2.528273	-1.822020	0.952359
H	3.282702	-2.319347	-0.558107
H	1.176087	-3.394064	-1.308042
H	1.763779	-4.048870	0.200973
H	0.083302	-2.616714	1.455195
H	-0.551039	-2.058228	-0.092923
H	-0.675287	-3.754346	0.344507
H	3.864128	3.457712	0.501687
H	3.636553	2.333635	1.840373
H	-1.262959	0.571164	2.287393
H	5.692007	1.838092	0.519849
H	4.588049	0.471491	0.468008
H	4.724260	1.556071	-0.926056
H	-3.267527	-0.411242	-2.123692
H	-3.333366	-0.751979	2.155634

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	1.720261
Cl2	C18	1.728767
S3	P5	2.082778
S3	C8	1.831713
S4	P5	1.923248
P5	O7	1.594431
P5	O6	1.635182
O6	C11	1.365471
O7	C12	1.441734
C8	H20	1.089964
C8	C9	1.518589
C8	H19	1.090545
C9	H21	1.092674
C9	H22	1.094138
C9	C10	1.518500
C10	H25	1.090501
C10	H23	1.090961
C10	H24	1.090338
C11	C14	1.385656
C11	C13	1.390835
C12	H26	1.088779
C12	H27	1.092103
C12	C15	1.508900
C13	C16	1.385259
C14	C17	1.384613
C14	H28	1.081270
C15	H31	1.089792
C15	H29	1.090793
C15	H30	1.090677
C16	H32	1.081319
C16	C18	1.385338
C17	H33	1.081175
C17	C18	1.385319

Solvation input


CPCM Dielectric	-0.01396004Eh
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	-2637.00787755	Eh
Nuclear Repulsion	2181.25208535	Eh
Electronic Energy	-4818.25996290	Eh
One Electron Energy	-7974.74265765	Eh
Two Electron Energy	3156.48269475	Eh
Potential Energy	-5268.02880405	Eh
Kinetic Energy	2631.02092650	Eh
Virial Ratio	2.00227552
Dispersion correction	-0.020055611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.33069	-26.18496	1.14574
y	-10.51857	9.81368	-0.70488
z	8.12611	-8.08815	0.03796
μ [Debye]			3.42060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00787755	Eh
Final Single Point Energy	-2637.02793316
CPCM Dielectric	-0.01396004	Eh
Nuclear Repulsion	2181.25208535	Eh
Dispersion correction	-0.020055611	Eh

Report data

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