Prothiofos_CONF669_octanol

Title:	Prothiofos_CONF669_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394020
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_CONF669_octanol
Cl	-0.742482	2.706362	-0.830963
Cl	-5.449122	0.210915	-0.167186
S	1.617963	-2.044560	1.280772
S	0.667843	0.919704	2.380526
P	1.350822	-0.043391	0.871497
O	0.395826	0.030798	-0.467277
O	2.741834	0.388470	0.230956
C	2.213119	-2.729033	-0.317764
C	3.724733	-2.820701	-0.406030
C	4.151962	-3.437817	-1.729900
C	-0.964462	0.059375	-0.366802
C	3.009127	1.741692	-0.211740
C	-1.635386	1.265771	-0.533243
C	-1.689128	-1.098792	-0.137900
C	2.956533	1.839395	-1.715044
C	-3.018430	1.318356	-0.481576
C	-3.071655	-1.060748	-0.074207
C	-3.723101	0.149809	-0.244045
H	1.791510	-2.145366	-1.136277
H	1.758054	-3.719240	-0.371946
H	4.164171	-1.828043	-0.301126
H	4.103118	-3.422384	0.423155
H	5.238070	-3.514519	-1.789774
H	3.744034	-4.442507	-1.855138
H	3.817298	-2.835913	-2.576705
H	2.313721	2.438694	0.260967
H	4.006810	1.972663	0.159548
H	-1.172299	-2.041982	-0.016697
H	1.954112	1.671124	-2.105541
H	3.265101	2.842724	-2.011552
H	3.638951	1.130525	-2.185090
H	-3.532086	2.260056	-0.618339
H	-3.628136	-1.969904	0.105916

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	1.720819
Cl2	C18	1.728812
S3	P5	2.059987
S3	C8	1.837942
S4	P5	1.916033
P5	O6	1.646158
P5	O7	1.591135
O6	C11	1.364293
O7	C12	1.448667
C8	H19	1.090131
C8	C9	1.516961
C8	H20	1.091114
C9	H22	1.092129
C9	H21	1.090633
C9	C10	1.521837
C10	H23	1.090458
C10	H25	1.091498
C10	H24	1.091555
C11	C13	1.390407
C11	C14	1.385239
C12	C15	1.507393
C12	H27	1.089300
C12	H26	1.092178
C13	C16	1.385007
C14	H28	1.082317
C14	C17	1.384516
C15	H30	1.090780
C15	H29	1.088876
C15	H31	1.090474
C16	C18	1.385094
C16	H32	1.081363
C17	H33	1.081055
C17	C18	1.385162

Solvation input


CPCM Dielectric	-0.01700158Eh
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	-2637.01268152	Eh
Nuclear Repulsion	2131.33986767	Eh
Electronic Energy	-4768.35254919	Eh
One Electron Energy	-7874.54000303	Eh
Two Electron Energy	3106.18745384	Eh
Potential Energy	-5268.01461197	Eh
Kinetic Energy	2631.00193046	Eh
Virial Ratio	2.00228459
Dispersion correction	-0.018725435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.57108	-35.43975	1.13133
y	-16.65230	15.57714	-1.07516
z	-13.19720	11.25663	-1.94057
μ [Debye]			6.32989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01268152	Eh
Final Single Point Energy	-2637.03140695
CPCM Dielectric	-0.01700158	Eh
Nuclear Repulsion	2131.33986767	Eh
Dispersion correction	-0.018725435	Eh

Report data

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