Prothiofos_CONF195_octanol

Title:	Prothiofos_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394225
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_CONF195_octanol
Cl	-0.980220	3.101577	-0.659553
Cl	-5.502180	0.391483	0.364241
S	1.668112	-1.988875	-1.174404
S	1.096279	-0.555209	1.862118
P	1.424756	-0.284905	-0.009710
O	0.229011	0.473704	-0.830836
O	2.666851	0.608736	-0.447862
C	2.468164	-3.132226	0.003399
C	3.924338	-2.809633	0.279143
C	4.547961	-3.840319	1.207868
C	-1.093885	0.410475	-0.515382
C	2.740254	2.052435	-0.349378
C	-1.800390	1.605036	-0.425044
C	-1.760531	-0.789859	-0.323542
C	2.547185	2.599187	1.042654
C	-3.160320	1.606753	-0.161873
C	-3.117401	-0.802459	-0.048408
C	-3.805484	0.396911	0.029556
H	2.367359	-4.107816	-0.476958
H	1.871326	-3.155522	0.915955
H	4.473185	-2.772855	-0.664209
H	4.004947	-1.816998	0.728300
H	4.038091	-3.868395	2.172441
H	4.505885	-4.843754	0.780479
H	5.596342	-3.607168	1.396897
H	3.739205	2.286134	-0.713579
H	2.023286	2.486283	-1.047120
H	-1.230913	-1.729895	-0.405370
H	1.529986	2.470725	1.408965
H	3.234959	2.145514	1.755789
H	2.754947	3.670089	1.013919
H	-3.700708	2.541310	-0.102021
H	-3.624317	-1.745897	0.099157

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	1.722588
Cl2	C18	1.729399
S3	P5	2.078280
S3	C8	1.826076
S4	P5	1.919558
P5	O6	1.636931
P5	O7	1.591657
O6	C11	1.361456
O7	C12	1.448915
C8	H20	1.090650
C8	C9	1.516754
C8	H19	1.092099
C9	H22	1.092504
C9	H21	1.092016
C9	C10	1.521101
C10	H24	1.091473
C10	H25	1.090502
C10	H23	1.091401
C11	C13	1.390786
C11	C14	1.386370
C12	C15	1.507968
C12	H26	1.088651
C12	H27	1.090464
C13	C16	1.385161
C14	H28	1.082062
C14	C17	1.384541
C15	H31	1.091248
C15	H30	1.089685
C15	H29	1.088752
C16	C18	1.384413
C16	H32	1.081202
C17	C18	1.384928
C17	H33	1.081117

Solvation input


CPCM Dielectric	-0.01391561Eh
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	-2637.00861042	Eh
Nuclear Repulsion	2113.84577671	Eh
Electronic Energy	-4750.85438713	Eh
One Electron Energy	-7839.72501170	Eh
Two Electron Energy	3088.87062457	Eh
Potential Energy	-5268.01082265	Eh
Kinetic Energy	2631.00221223	Eh
Virial Ratio	2.00228293
Dispersion correction	-0.018027420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.05185	-36.10150	0.95034
y	-15.83404	15.45155	-0.38249
z	6.60410	-7.07214	-0.46803
μ [Debye]			2.86278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00861042	Eh
Final Single Point Energy	-2637.02663784
CPCM Dielectric	-0.01391561	Eh
Nuclear Repulsion	2113.84577671	Eh
Dispersion correction	-0.018027420	Eh

Report data

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