Fipronil_CONF1_water

Title:	Fipronil_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352400
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_CONF1_water
Cl	-1.341614	2.166482	1.973942
Cl	-0.688681	-2.150393	-1.124973
S	3.935246	0.899003	0.060760
F	-5.878771	-1.268369	-0.341970
F	-6.070206	0.767997	0.314713
F	-5.558112	0.338127	-1.731747
F	4.293368	-1.589047	-0.605369
F	5.441556	-0.170139	-1.763602
F	3.339526	-0.429812	-2.157280
O	3.802007	2.163944	-0.736886
N	0.202464	0.022276	0.652904
N	0.715197	-0.632964	1.711834
N	0.838219	1.317379	-1.225926
N	3.662721	-1.375681	3.342609
C	-1.180892	-0.001055	0.403774
C	1.134830	0.638910	-0.117078
C	2.348950	0.350640	0.500134
C	2.001804	-0.426293	1.626108
C	-2.015256	0.958648	0.959594
C	-1.724389	-0.973574	-0.429171
C	-3.893757	-0.028209	-0.127823
C	-3.375925	0.952493	0.701013
C	-3.078782	-0.995814	-0.699622
C	-5.358861	-0.044577	-0.465584
C	4.263387	-0.411971	-1.211238
C	2.904154	-0.961532	2.581848
H	-4.004733	1.710748	1.144619
H	-3.482336	-1.758070	-1.352144
H	1.559703	1.891848	-1.632687
H	-0.111715	1.612858	-1.395513

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	1.715097
Cl2	C20	1.715149
S3	C17	1.734960
S3	O10	1.501355
S3	C25	1.855885
F4	C24	1.335385
F5	C24	1.332348
F6	C24	1.337659
F7	C25	1.324192
F8	C25	1.323507
F9	C25	1.322434
N11	C16	1.357356
N11	N12	1.346688
N11	C15	1.405804
N12	C18	1.305917
N13	C16	1.333357
N13	H29	1.007972
N13	H30	1.009179
N14	C26	1.151391
C15	C19	1.387850
C15	C20	1.391035
C16	C17	1.392170
C17	C18	1.411366
C18	C26	1.419209
C19	C22	1.385035
C20	C23	1.381311
C21	C24	1.503622
C21	C23	1.388308
C21	C22	1.384520
C22	H27	1.080341
C23	H28	1.081515

Solvation input


CPCM Dielectric	-0.03478429Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2671.73063996	Eh
Nuclear Repulsion	2990.24674044	Eh
Electronic Energy	-5661.97738040	Eh
One Electron Energy	-9632.94512025	Eh
Two Electron Energy	3970.96773985	Eh
Potential Energy	-5336.75614417	Eh
Kinetic Energy	2665.02550420	Eh
Virial Ratio	2.00251597
Dispersion correction	-0.018576695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18799	-4.07291	-2.88492
y	5.42479	-4.54942	0.87538
z	1.71228	-3.55997	-1.84769
μ [Debye]			8.98769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2671.73063996	Eh
Final Single Point Energy	-2671.74921666
CPCM Dielectric	-0.03478429	Eh
Nuclear Repulsion	2990.24674044	Eh
Dispersion correction	-0.018576695	Eh

Report data

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