Prothiofos_CONF301_octanol

Title:	Prothiofos_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394186
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_CONF301_octanol
Cl	-1.011537	2.800655	0.543924
Cl	-5.273038	-0.409555	0.011801
S	1.923910	-1.733203	-0.936598
S	1.324283	0.152879	1.871088
P	1.625802	0.102564	-0.023313
O	0.403206	0.682525	-0.949803
O	2.841118	0.958347	-0.589904
C	3.053909	-2.538975	0.266077
C	2.337830	-3.424283	1.268223
C	1.653921	-4.627198	0.642204
C	-0.910018	0.401100	-0.694334
C	3.308114	2.195676	-0.010049
C	-1.696290	1.323765	-0.011702
C	-1.486320	-0.769626	-1.161188
C	2.693329	3.392591	-0.690169
C	-3.043193	1.081015	0.204455
C	-2.829214	-1.028549	-0.947313
C	-3.594745	-0.100930	-0.260797
H	3.647860	-1.768069	0.756286
H	3.741167	-3.118492	-0.352692
H	3.091511	-3.764295	1.984512
H	1.620836	-2.827937	1.835163
H	0.876119	-4.330495	-0.063978
H	2.367614	-5.256877	0.107195
H	1.178972	-5.243821	1.406041
H	3.106077	2.200713	1.062945
H	4.388693	2.180922	-0.145993
H	-0.887607	-1.482341	-1.712369
H	1.619880	3.454179	-0.516429
H	3.147468	4.298186	-0.285536
H	2.872876	3.381582	-1.765352
H	-3.647854	1.806905	0.730489
H	-3.267177	-1.944892	-1.317706

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	1.720119
Cl2	C18	1.728070
S3	P5	2.071955
S3	C8	1.836462
S4	P5	1.918906
P5	O7	1.590718
P5	O6	1.639963
O6	C11	1.367122
O7	C12	1.444057
C8	H20	1.091347
C8	C9	1.516851
C8	H19	1.089669
C9	H22	1.091389
C9	C10	1.518761
C9	H21	1.093944
C10	H24	1.091828
C10	H23	1.091651
C10	H25	1.090526
C11	C13	1.391230
C11	C14	1.385885
C12	H27	1.089197
C12	H26	1.091861
C12	C15	1.507690
C13	C16	1.385568
C14	H28	1.081767
C14	C17	1.384250
C15	H30	1.090904
C15	H31	1.090127
C15	H29	1.089161
C16	H32	1.081315
C16	C18	1.384797
C17	C18	1.384853
C17	H33	1.081058

Solvation input


CPCM Dielectric	-0.01462186Eh
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	-2637.00910629	Eh
Nuclear Repulsion	2132.70649924	Eh
Electronic Energy	-4769.71560554	Eh
One Electron Energy	-7877.79205897	Eh
Two Electron Energy	3108.07645343	Eh
Potential Energy	-5268.02300019	Eh
Kinetic Energy	2631.01389389	Eh
Virial Ratio	2.00227867
Dispersion correction	-0.017669212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27309	-28.07387	1.19922
y	-14.93371	14.37675	-0.55696
z	0.55949	-1.05473	-0.49524
μ [Debye]			3.58889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00910629	Eh
Final Single Point Energy	-2637.0267755
CPCM Dielectric	-0.01462186	Eh
Nuclear Repulsion	2132.70649924	Eh
Dispersion correction	-0.017669212	Eh

Report data

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