Prothiofos_CONF300_octanol

Title:	Prothiofos_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394187
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_CONF300_octanol
Cl	-1.010323	2.797982	0.546772
Cl	-5.251247	-0.440897	0.019362
S	1.947512	-1.720337	-0.931832
S	1.332464	0.162586	1.872069
P	1.638389	0.115485	-0.021738
O	0.415582	0.691390	-0.951021
O	2.850262	0.977686	-0.585798
C	3.010838	-2.553708	0.311920
C	2.237223	-3.438074	1.270862
C	1.564606	-4.624637	0.603035
C	-0.895943	0.401637	-0.696132
C	3.292436	2.229840	-0.017646
C	-1.686919	1.317697	-0.010014
C	-1.465414	-0.771541	-1.165120
C	2.680012	3.408783	-0.730595
C	-3.031592	1.065309	0.208869
C	-2.806084	-1.039915	-0.948858
C	-3.576060	-0.119453	-0.257712
H	3.590542	-1.795717	0.837715
H	3.717854	-3.136725	-0.280693
H	2.952840	-3.796573	2.016590
H	1.504664	-2.836405	1.811614
H	1.048662	-5.241905	1.339235
H	0.821982	-4.310352	-0.132882
H	2.291996	-5.259153	0.092756
H	3.068121	2.251167	1.050704
H	4.375739	2.224463	-0.130795
H	-0.862785	-1.478851	-1.718884
H	1.602306	3.461248	-0.582021
H	3.115129	4.325569	-0.330309
H	2.884146	3.382904	-1.801119
H	-3.639969	1.785737	0.738131
H	-3.238750	-1.958224	-1.320599

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	1.720185
Cl2	C18	1.728105
S3	C8	1.836325
S3	P5	2.072214
S4	P5	1.918936
P5	O7	1.590657
P5	O6	1.640271
O6	C11	1.367122
O7	C12	1.444370
C8	H19	1.089526
C8	C9	1.516626
C8	H20	1.091316
C9	C10	1.518663
C9	H21	1.093956
C9	H22	1.091357
C10	H25	1.091829
C10	H24	1.091714
C10	H23	1.090508
C11	C13	1.391247
C11	C14	1.385855
C12	H27	1.089209
C12	H26	1.091853
C12	C15	1.507735
C13	C16	1.385552
C14	H28	1.081713
C14	C17	1.384265
C15	H30	1.090895
C15	H31	1.090120
C15	H29	1.089163
C16	C18	1.384848
C16	H32	1.081322
C17	C18	1.384845
C17	H33	1.081056

Solvation input


CPCM Dielectric	-0.01452255Eh
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	-2637.00912424	Eh
Nuclear Repulsion	2134.27089617	Eh
Electronic Energy	-4771.28002041	Eh
One Electron Energy	-7880.91584820	Eh
Two Electron Energy	3109.63582779	Eh
Potential Energy	-5268.02412852	Eh
Kinetic Energy	2631.01500428	Eh
Virial Ratio	2.00227825
Dispersion correction	-0.017703476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.64597	-27.49107	1.15490
y	-14.87163	14.31046	-0.56117
z	0.41690	-0.89957	-0.48266
μ [Debye]			3.48669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00912424	Eh
Final Single Point Energy	-2637.02682772
CPCM Dielectric	-0.01452255	Eh
Nuclear Repulsion	2134.27089617	Eh
Dispersion correction	-0.017703476	Eh

Report data

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