dithiopyr_CONF11_octanol

Title:	dithiopyr_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF11_octanol
S	2.885260	1.055470	-1.607337
S	-3.054867	1.055744	-1.581364
F	3.466977	-1.433477	0.691057
F	2.360839	-3.273203	0.677687
F	2.864008	-2.313395	-1.179451
F	-3.163202	-2.128142	-0.888453
F	-2.814859	-2.614210	1.211975
O	2.873563	1.428432	0.993695
O	-3.433225	0.360881	0.921571
N	0.106075	-2.103379	0.086795
C	-0.090772	2.663032	1.736014
C	-0.260268	2.161875	0.286481
C	-0.156155	0.671029	0.147601
C	1.104905	0.053797	0.130410
C	-1.272785	-0.162860	0.063395
C	-1.231713	2.222902	2.641841
C	0.035117	4.180787	1.717049
C	1.173632	-1.330273	0.115805
C	-1.084737	-1.545172	0.047699
C	2.343440	0.904228	0.051051
C	-2.667344	0.395060	-0.005311
C	2.479749	-2.093632	0.081349
C	-2.217425	-2.536197	-0.004906
C	4.347520	2.088513	-1.400555
C	-4.748044	1.611101	-1.304565
H	0.497457	2.633153	-0.345249
H	-1.218361	2.518570	-0.094168
H	0.836671	2.252026	2.140275
H	-1.313647	1.137259	2.712228
H	-2.190562	2.614542	2.295714
H	-1.072340	2.595490	3.655237
H	-0.863403	4.649624	1.308529
H	0.181407	4.572231	2.725116
H	0.884100	4.504434	1.111952
H	-1.863692	-3.526782	-0.292120
H	4.726124	2.290074	-2.400988
H	5.114245	1.568458	-0.830647
H	4.096689	3.033109	-0.922653
H	-5.087568	2.050131	-2.240815
H	-5.397013	0.775370	-1.052534
H	-4.791160	2.368370	-0.524954

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C20	1.751198
S1	C24	1.802260
S2	C21	1.752319
S2	C25	1.803299
F3	C22	1.334978
F4	C22	1.327082
F5	C22	1.336251
F6	C23	1.357077
F7	C23	1.357871
O8	C20	1.201831
O9	C21	1.202852
N10	C18	1.318413
N10	C19	1.315734
C11	C17	1.523085
C11	H28	1.092018
C11	C12	1.543060
C11	C16	1.521836
C12	C13	1.500916
C12	H27	1.090902
C12	H26	1.093313
C13	C14	1.404117
C13	C15	1.396182
C14	C18	1.385852
C14	C20	1.504493
C15	C19	1.395133
C15	C21	1.503592
C16	H29	1.091003
C16	H31	1.091418
C16	H30	1.092052
C17	H34	1.091633
C17	H33	1.091251
C17	H32	1.092719
C18	C22	1.513224
C19	C23	1.505948
C23	H35	1.090357
C24	H37	1.087713
C24	H36	1.088501
C24	H38	1.087919
C25	H41	1.087708
C25	H39	1.088388
C25	H40	1.087716

Solvation input


CPCM Dielectric	-0.02582915Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2082.26147740	Eh
Nuclear Repulsion	2833.57316433	Eh
Electronic Energy	-4915.83464173	Eh
One Electron Energy	-8507.75367284	Eh
Two Electron Energy	3591.91903111	Eh
Potential Energy	-4158.35675111	Eh
Kinetic Energy	2076.09527371	Eh
Virial Ratio	2.00297010
Dispersion correction	-0.023952791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62444	9.72054	0.09610
y	44.88660	-42.82082	2.06578
z	6.48526	-8.22909	-1.74383
μ [Debye]			6.87586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.2614774	Eh
Final Single Point Energy	-2082.28543019
CPCM Dielectric	-0.02582915	Eh
Nuclear Repulsion	2833.57316433	Eh
Dispersion correction	-0.023952791	Eh

Report data

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