fluopicolide_CONF24_gas

Title:	fluopicolide_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396918
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF24_gas
Cl	0.367092	3.556930	0.068407
Cl	0.221157	-1.368972	-1.262693
Cl	-4.957629	-0.731396	0.030875
F	4.872594	0.969895	-0.709511
F	5.304542	1.010477	1.398305
F	4.763866	-0.842177	0.449470
O	-2.128182	1.180884	-0.793494
N	-1.694990	0.149747	1.180534
N	1.067368	0.115366	1.885408
C	-1.013164	1.274865	1.776812
C	0.454156	1.202206	1.433273
C	1.131035	2.128808	0.644565
C	3.067429	0.745963	0.774036
C	-2.403019	-1.174190	-0.682702
C	2.453961	1.894775	0.306888
C	-2.069161	0.181901	-0.121303
C	2.327001	-0.114161	1.574762
C	4.507663	0.467802	0.472378
C	-1.407128	-1.946830	-1.267841
C	-3.702249	-1.662411	-0.696359
C	-1.687890	-3.171100	-1.850532
C	-4.007820	-2.886065	-1.270288
C	-2.993900	-3.631924	-1.848023
H	-1.130312	1.219739	2.859381
H	-1.478154	2.195497	1.436618
H	-1.508557	-0.751118	1.591062
H	2.980171	2.602523	-0.319324
H	2.760532	-1.022644	1.975239
H	-0.895733	-3.751212	-2.301862
H	-5.026679	-3.246194	-1.266902
H	-3.224548	-4.585700	-2.302542

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	C12	1.719040
Cl2	C19	1.727790
Cl3	C20	1.723844
F4	C18	1.334966
F5	C18	1.336732
F6	C18	1.334994
O7	C16	1.205525
N8	C10	1.444412
N8	H26	1.007397
N8	C16	1.354923
N9	C17	1.317520
N9	C11	1.327282
C10	C11	1.508750
C10	H25	1.086053
C10	H24	1.090284
C11	C12	1.392414
C12	C15	1.385255
C13	C15	1.383596
C13	C18	1.497546
C13	C17	1.388960
C14	C16	1.505195
C14	C20	1.388000
C14	C19	1.389662
C15	H27	1.081640
C17	H28	1.083362
C19	C21	1.384627
C20	C22	1.385676
C21	C23	1.384929
C21	H29	1.080621
C22	H30	1.080638
C22	C23	1.384961
C23	H31	1.081423

Total SCF energy

	Value	Units
Total Energy	-2403.33728825	Eh
Nuclear Repulsion	2402.76005372	Eh
Electronic Energy	-4806.09734196	Eh
One Electron Energy	-8089.13758278	Eh
Two Electron Energy	3283.04024081	Eh
Potential Energy	-4800.93267401	Eh
Kinetic Energy	2397.59538576	Eh
Virial Ratio	2.00239486
Dispersion correction	-0.018189034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.09893	14.90649	-0.19243
y	-9.89137	8.74687	-1.14451
z	2.07422	-1.55603	0.51819
μ [Debye]			3.23064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33728825	Eh
Final Single Point Energy	-2403.35547728
Nuclear Repulsion	2402.76005372	Eh
Dispersion correction	-0.018189034	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License