Fipronil_CONF4_gas

Title:	Fipronil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352404
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_CONF4_gas
Cl	-1.373862	2.090515	2.045280
Cl	-0.644470	-1.964049	-1.383416
S	3.936823	0.958544	-0.088599
F	-5.708891	-0.827859	-1.428493
F	-5.982153	-0.721590	0.702355
F	-5.914784	1.085893	-0.460086
F	3.320859	-0.637423	-2.125896
F	4.254411	-1.608700	-0.436572
F	5.427095	-0.370621	-1.765178
O	3.729421	2.103772	-1.028283
N	0.216569	0.086646	0.566516
N	0.716693	-0.525815	1.657648
N	0.883093	1.407556	-1.299420
N	3.664331	-1.168870	3.354272
C	-1.164927	0.046109	0.321039
C	1.159573	0.685631	-0.203256
C	2.359381	0.437398	0.444717
C	2.002045	-0.302190	1.594779
C	-2.022469	0.930408	0.970440
C	-1.695956	-0.882783	-0.566678
C	-3.897452	-0.062543	-0.135755
C	-3.387089	0.877842	0.748567
C	-3.060490	-0.943773	-0.799733
C	-5.388065	-0.133630	-0.336914
C	4.246791	-0.515220	-1.185631
C	2.898839	-0.793999	2.582457
H	-4.034051	1.574409	1.263344
H	-3.447994	-1.678404	-1.490170
H	1.668529	1.827092	-1.772791
H	0.050309	1.233780	-1.832141

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	1.709333
Cl2	C20	1.715173
S3	C17	1.744804
S3	O10	1.495851
S3	C25	1.863207
F4	C24	1.332827
F5	C24	1.333686
F6	C24	1.334107
F7	C25	1.325286
F8	C25	1.325461
F9	C25	1.322838
N11	C16	1.356683
N11	N12	1.347517
N11	C15	1.403721
N12	C18	1.306174
N13	C16	1.341340
N13	H29	1.008464
N13	H30	1.003752
N14	C26	1.149872
C15	C19	1.392510
C15	C20	1.390278
C16	C17	1.386011
C17	C18	1.413266
C18	C26	1.421838
C19	C22	1.383538
C20	C23	1.385636
C21	C22	1.388099
C21	C23	1.384897
C21	C24	1.505804
C22	H27	1.081092
C23	H28	1.080067

Total SCF energy

	Value	Units
Total Energy	-2671.71777133	Eh
Nuclear Repulsion	2993.65680285	Eh
Electronic Energy	-5665.37457418	Eh
One Electron Energy	-9640.65057089	Eh
Two Electron Energy	3975.27599670	Eh
Potential Energy	-5336.78092724	Eh
Kinetic Energy	2665.06315591	Eh
Virial Ratio	2.00249698
Dispersion correction	-0.018525207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56277	-3.42282	-1.86005
y	5.48764	-5.14685	0.34078
z	0.60305	-2.05965	-1.45660
μ [Debye]			6.06718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2671.71777133	Eh
Final Single Point Energy	-2671.73629654
Nuclear Repulsion	2993.65680285	Eh
Dispersion correction	-0.018525207	Eh

Report data

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