Fipronil_CONF5_octanol

Title:	Fipronil_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352401
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H4Cl2F6N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Fipronil_CONF5_octanol
Cl	-1.408751	1.914140	2.202924
Cl	-0.648600	-1.907513	-1.481679
S	3.947440	0.867719	0.157955
F	-6.040959	-0.462299	0.618680
F	-5.830766	1.216106	-0.703999
F	-5.728963	-0.787742	-1.484059
F	5.498365	-0.116149	-1.682217
F	3.405178	-0.305687	-2.153922
F	4.292421	-1.583923	-0.652798
O	3.826394	2.170590	-0.573419
N	0.191116	0.003333	0.605148
N	0.663472	-0.718202	1.638452
N	0.904796	1.388882	-1.184020
N	3.542876	-1.617242	3.306753
C	-1.187280	0.002285	0.327253
C	1.155503	0.647193	-0.100189
C	2.346660	0.300780	0.530227
C	1.955033	-0.531757	1.602242
C	-2.046398	0.854040	1.014859
C	-1.706201	-0.853235	-0.636937
C	-3.897903	-0.017353	-0.212820
C	-3.402148	0.849900	0.751164
C	-3.063412	-0.871382	-0.913960
C	-5.381001	-0.017383	-0.455015
C	4.299397	-0.369506	-1.181070
C	2.816386	-1.141856	2.553082
H	-4.056495	1.517457	1.296005
H	-3.444411	-1.549530	-1.664352
H	1.649282	1.988157	-1.508225
H	-0.026202	1.753418	-1.323793

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	C19	1.715198
Cl2	C20	1.715695
S3	C17	1.738535
S3	O10	1.499011
S3	C25	1.856768
F4	C24	1.336531
F5	C24	1.336330
F6	C24	1.331714
F7	C25	1.323957
F8	C25	1.322929
F9	C25	1.324360
N11	C16	1.357239
N11	N12	1.345901
N11	C15	1.406130
N12	C18	1.305451
N13	C16	1.337029
N13	H29	1.009207
N13	H30	1.009545
N14	C26	1.149695
C15	C19	1.391536
C15	C20	1.389552
C16	C17	1.391503
C17	C18	1.412694
C18	C26	1.420650
C19	C22	1.381163
C20	C23	1.385313
C21	C22	1.388224
C21	C23	1.384680
C21	C24	1.502744
C22	H27	1.081968
C23	H28	1.080802

Solvation input


CPCM Dielectric	-0.02950670Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2671.73777597	Eh
Nuclear Repulsion	2988.54595583	Eh
Electronic Energy	-5660.28373181	Eh
One Electron Energy	-9629.70990954	Eh
Two Electron Energy	3969.42617773	Eh
Potential Energy	-5336.76135968	Eh
Kinetic Energy	2665.02358371	Eh
Virial Ratio	2.00251937
Dispersion correction	-0.018499015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32084	-3.95636	-2.63553
y	5.37077	-4.37237	0.99840
z	1.69139	-3.49559	-1.80419
μ [Debye]			8.50570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2671.73777597	Eh
Final Single Point Energy	-2671.75627499
CPCM Dielectric	-0.0295067	Eh
Nuclear Repulsion	2988.54595583	Eh
Dispersion correction	-0.018499015	Eh

Report data

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