Prothiofos_CONF593_octanol

Title:	Prothiofos_CONF593_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394043
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_CONF593_octanol
Cl	-0.860853	-0.524925	-2.315005
Cl	-5.281298	1.860749	-0.416831
S	2.506473	-1.697981	0.867211
S	1.098597	0.607807	2.750919
P	1.115660	-0.192255	1.006324
O	-0.241977	-0.975070	0.532378
O	1.278949	0.801820	-0.234946
C	2.340360	-2.262728	-0.876976
C	3.661548	-2.840138	-1.358460
C	4.756725	-1.803199	-1.540490
C	-1.405156	-0.285893	0.317651
C	2.045788	2.022390	-0.161309
C	-1.817635	-0.010018	-0.981212
C	-2.200892	0.096938	1.385125
C	3.532887	1.779040	-0.114200
C	-3.013267	0.651288	-1.214237
C	-3.396885	0.759120	1.167507
C	-3.788144	1.035425	-0.132022
H	2.050481	-1.416597	-1.498880
H	1.546718	-3.006645	-0.910341
H	3.993809	-3.637305	-0.688179
H	3.454885	-3.322848	-2.317788
H	5.017652	-1.309631	-0.603394
H	5.664754	-2.265023	-1.929502
H	4.450328	-1.031893	-2.249807
H	1.771281	2.568951	-1.062110
H	1.713370	2.603649	0.700777
H	-1.890658	-0.139367	2.393653
H	3.872258	1.180315	-0.959731
H	4.043415	2.742268	-0.163477
H	3.845065	1.291500	0.809506
H	-3.329195	0.862152	-2.226776
H	-4.011043	1.050466	2.007947

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	1.720339
Cl2	C18	1.729678
S3	C8	1.840848
S3	P5	2.054489
S4	P5	1.919375
P5	O6	1.637255
P5	O7	1.598624
O6	C11	1.368962
O7	C12	1.443349
C8	C9	1.520121
C8	H19	1.089372
C8	H20	1.088298
C9	H21	1.093229
C9	C10	1.519141
C9	H22	1.093631
C10	H23	1.090798
C10	H24	1.090472
C10	H25	1.091752
C11	C13	1.390428
C11	C14	1.385372
C12	H27	1.091584
C12	C15	1.507615
C12	H26	1.088818
C13	C16	1.386060
C14	H28	1.081302
C14	C17	1.384284
C15	H30	1.091272
C15	H31	1.090130
C15	H29	1.090214
C16	H32	1.081439
C16	C18	1.385346
C17	C18	1.384992
C17	H33	1.080931

Solvation input


CPCM Dielectric	-0.01479645Eh
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	-2637.01076334	Eh
Nuclear Repulsion	2136.67181943	Eh
Electronic Energy	-4773.68258278	Eh
One Electron Energy	-7885.19924473	Eh
Two Electron Energy	3111.51666195	Eh
Potential Energy	-5268.01970400	Eh
Kinetic Energy	2631.00894066	Eh
Virial Ratio	2.00228119
Dispersion correction	-0.018734664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.66385	-36.86760	0.79625
y	-4.86762	4.84658	-0.02104
z	-5.61940	4.03032	-1.58908
μ [Debye]			4.51813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01076334	Eh
Final Single Point Energy	-2637.02949801
CPCM Dielectric	-0.01479645	Eh
Nuclear Repulsion	2136.67181943	Eh
Dispersion correction	-0.018734664	Eh

Report data

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