Fipronil_CONF1_gas

Title:	Fipronil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352406
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_gas
Cl	-1.327187	2.294566	1.786539
Cl	-0.717166	-2.272994	-0.943517
S	3.903767	0.953477	0.025683
F	-5.877848	-1.282513	-0.368622
F	-6.072419	0.751594	0.307744
F	-5.548551	0.340150	-1.740623
F	4.336324	-1.545024	-0.567933
F	5.438019	-0.127420	-1.772995
F	3.343805	-0.462841	-2.151797
O	3.645336	2.178031	-0.796106
N	0.199396	0.025583	0.654292
N	0.707857	-0.691918	1.674013
N	0.864000	1.407346	-1.173939
N	3.670589	-1.550442	3.241028
C	-1.180311	0.003225	0.397712
C	1.139035	0.663604	-0.085804
C	2.347129	0.326408	0.501567
C	1.998260	-0.505257	1.590715
C	-2.007210	1.014107	0.871879
C	-1.733888	-1.033554	-0.349130
C	-3.899629	-0.041815	-0.131915
C	-3.367844	1.000160	0.609194
C	-3.091044	-1.061637	-0.613901
C	-5.364355	-0.057362	-0.478952
C	4.269145	-0.387121	-1.210160
C	2.901676	-1.096882	2.515986
H	-3.989553	1.796674	0.991221
H	-3.500646	-1.877283	-1.192796
H	1.636708	1.978512	-1.490359
H	-0.044137	1.834768	-1.243333

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	1.714237
Cl2	C20	1.709746
S3	C17	1.744363
S3	O10	1.497216
S3	C25	1.859573
F4	C24	1.332983
F5	C24	1.332162
F6	C24	1.335574
F7	C25	1.325786
F8	C25	1.323062
F9	C25	1.322372
N11	C16	1.355631
N11	N12	1.346540
N11	C15	1.403540
N12	C18	1.306492
N13	C16	1.346415
N13	H29	1.011647
N13	H30	1.006090
N14	C26	1.150056
C15	C19	1.389417
C15	C20	1.392527
C16	C17	1.384990
C17	C18	1.414079
C18	C26	1.422078
C19	C22	1.385829
C20	C23	1.383027
C21	C24	1.505357
C21	C23	1.387861
C21	C22	1.384828
C22	H27	1.080232
C23	H28	1.080820

Total SCF energy

	Value	Units
Total Energy	-2671.71887049	Eh
Nuclear Repulsion	2991.66805810	Eh
Electronic Energy	-5663.38692859	Eh
One Electron Energy	-9636.65315245	Eh
Two Electron Energy	3973.26622387	Eh
Potential Energy	-5336.79519561	Eh
Kinetic Energy	2665.07632513	Eh
Virial Ratio	2.00249244
Dispersion correction	-0.018426173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26214	-3.13595	-1.87381
y	5.63122	-4.89886	0.73236
z	1.96281	-3.04025	-1.07744
μ [Debye]			5.80087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2671.71887049	Eh
Final Single Point Energy	-2671.73729666
Nuclear Repulsion	2991.6680581	Eh
Dispersion correction	-0.018426173	Eh

Report data

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