flupoxam_CONF45_gas

Title:	flupoxam_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371935
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF45_gas
Cl	1.102754	-4.997629	-0.506082
F	4.777410	0.447642	0.882788
F	3.872458	1.636920	-0.703185
F	1.641714	1.964002	1.097495
F	3.524697	2.922372	1.521765
F	2.938065	1.175506	2.628862
O	2.384372	-1.061070	1.013315
O	-5.976541	2.154465	0.986108
N	-2.490798	-0.350944	-0.100295
N	-3.695556	-0.504482	0.450836
N	-3.367611	1.637961	-0.086816
N	-6.200185	-0.053500	1.454853
C	-1.616729	-1.456558	-0.196482
C	0.549686	-2.439758	0.187414
C	-0.323477	-1.364661	0.293754
C	1.954151	-2.361517	0.739198
C	-2.308050	0.953312	-0.436408
C	-2.079618	-2.632436	-0.764183
C	0.070263	-3.614266	-0.386188
C	2.778555	-0.324044	-0.106296
C	-1.141173	1.518826	-1.114440
C	-1.230131	-3.719146	-0.852359
C	3.599661	0.859568	0.369939
C	-4.185545	0.712783	0.444540
C	-0.759209	2.818052	-0.789765
C	-0.447991	0.829487	-2.108325
C	2.914051	1.746053	1.433975
C	0.321393	3.406407	-1.424012
C	0.628293	1.426487	-2.745062
C	1.023476	2.710166	-2.396313
C	-5.540680	1.029622	0.986333
H	0.005061	-0.452068	0.773985
H	1.998509	-2.908076	1.684755
H	2.649165	-2.864332	0.054567
H	-3.095208	-2.698070	-1.128682
H	3.415717	-0.915422	-0.779592
H	1.931204	0.042336	-0.697424
H	-1.574726	-4.646812	-1.287108
H	-1.316908	3.360694	-0.038532
H	-0.757143	-0.163303	-2.407818
H	0.617531	4.411401	-1.155523
H	1.154213	0.889668	-3.523455
H	1.868094	3.170386	-2.890979
H	-5.774814	-0.962675	1.464882
H	-7.109588	0.067793	1.862395

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	1.730348
F2	C23	1.348996
F3	C23	1.352882
F4	C27	1.334002
F5	C27	1.328278
F6	C27	1.324332
O7	C16	1.396923
O7	C20	1.397182
O8	C31	1.206336
N9	C13	1.412668
N9	N10	1.333702
N9	C17	1.359210
N10	C24	1.312198
N11	C17	1.309056
N11	C24	1.344362
N12	C31	1.351892
N12	H45	1.003901
N12	H44	1.003813
C13	C15	1.386101
C13	C18	1.385366
C14	C19	1.392241
C14	C16	1.510996
C14	C15	1.389084
C15	H32	1.082305
C16	H33	1.093056
C16	H34	1.097537
C17	C21	1.463262
C18	H35	1.081014
C18	C22	1.382151
C19	C22	1.385402
C20	H36	1.099559
C20	H37	1.096207
C20	C23	1.517219
C21	C25	1.392587
C21	C26	1.394094
C22	H38	1.080887
C23	C27	1.545344
C24	C31	1.493425
C25	H39	1.081591
C25	C28	1.384244
C26	H40	1.082083
C26	C29	1.385724
C28	H41	1.081572
C28	C30	1.386738
C29	H42	1.081971
C29	C30	1.387670
C30	H43	1.081608

Total SCF energy

	Value	Units
Total Energy	-2061.53990490	Eh
Nuclear Repulsion	3427.94094080	Eh
Electronic Energy	-5489.48084570	Eh
One Electron Energy	-9652.77340515	Eh
Two Electron Energy	4163.29255945	Eh
Potential Energy	-4116.46716885	Eh
Kinetic Energy	2054.92726395	Eh
Virial Ratio	2.00321794
Dispersion correction	-0.026844931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.81904	23.66667	0.84763
y	-4.30501	2.09085	-2.21415
z	-12.29709	11.46499	-0.83210
μ [Debye]			6.38661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5399049	Eh
Final Single Point Energy	-2061.56674983
Nuclear Repulsion	3427.9409408	Eh
Dispersion correction	-0.026844931	Eh

Report data

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