flupoxam_CONF21_gas

Title:	flupoxam_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371966
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_CONF21_gas
Cl	1.117047	-4.884507	1.422995
F	4.576294	0.462376	-1.325095
F	3.293745	0.265113	-3.080294
F	2.685974	1.854348	-0.028977
F	1.231170	1.440410	-1.570653
F	2.964603	2.640407	-2.009846
O	2.677837	-0.940424	0.180853
O	-5.707081	0.082435	-2.106862
N	-2.305667	-0.252518	0.175652
N	-3.380179	-0.472459	-0.584662
N	-3.163640	1.709158	-0.160660
N	-5.404658	2.287576	-1.649209
C	-1.469289	-1.345441	0.497741
C	0.734437	-2.285435	0.770095
C	-0.090615	-1.203547	0.495178
C	2.237116	-2.124416	0.784487
C	-2.187616	1.075353	0.440540
C	-2.052568	-2.573935	0.768501
C	0.135213	-3.508500	1.052478
C	2.717420	-0.988607	-1.213197
C	-1.167508	1.717058	1.271502
C	-1.242035	-3.657766	1.048305
C	3.298749	0.316108	-1.728727
C	-3.864142	0.727382	-0.767889
C	-0.756795	1.176596	2.488071
C	-0.628571	2.926587	0.840820
C	2.534951	1.592334	-1.317392
C	0.197905	1.829352	3.249628
C	0.327330	3.574068	1.604765
C	0.745932	3.024951	2.807420
C	-5.088957	0.977103	-1.581385
H	0.353441	-0.244010	0.275973
H	2.586264	-2.092273	1.819744
H	2.710798	-2.999529	0.321738
H	-3.127179	-2.684769	0.742892
H	3.365915	-1.800549	-1.573049
H	1.728410	-1.143240	-1.661772
H	-1.681178	-4.621990	1.262295
H	-1.188527	0.252186	2.849285
H	-0.960710	3.351889	-0.096497
H	0.510197	1.405639	4.194578
H	0.749084	4.507970	1.258449
H	1.495613	3.529576	3.402081
H	-4.855154	2.976089	-1.166152
H	-6.220595	2.572890	-2.159470

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	1.730513
F2	C23	1.347752
F3	C23	1.352538
F4	C27	1.323432
F5	C27	1.336812
F6	C27	1.327611
O7	C20	1.395444
O7	C16	1.400159
O8	C31	1.207739
N9	C13	1.413418
N9	N10	1.334551
N9	C17	1.359170
N10	C24	1.306679
N11	C24	1.350302
N11	C17	1.309875
N12	C31	1.349669
N12	H45	1.003755
N12	H44	1.004664
C13	C15	1.385959
C13	C18	1.386623
C14	C16	1.511350
C14	C19	1.390934
C14	C15	1.388082
C15	H32	1.079791
C16	H33	1.093021
C16	H34	1.097422
C17	C21	1.463866
C18	H35	1.080615
C18	C22	1.382007
C19	C22	1.385319
C20	C23	1.518551
C20	H36	1.099677
C20	H37	1.096937
C21	C25	1.393135
C21	C26	1.392444
C22	H38	1.080910
C23	C27	1.543158
C24	C31	1.491411
C25	C28	1.384742
C25	H39	1.082313
C26	H40	1.081555
C26	C29	1.384410
C28	C30	1.387566
C28	H41	1.081661
C29	H42	1.081658
C29	C30	1.386772
C30	H43	1.081799

Total SCF energy

	Value	Units
Total Energy	-2061.54176783	Eh
Nuclear Repulsion	3432.39900666	Eh
Electronic Energy	-5493.94077449	Eh
One Electron Energy	-9661.92212535	Eh
Two Electron Energy	4167.98135086	Eh
Potential Energy	-4116.46865523	Eh
Kinetic Energy	2054.92688741	Eh
Virial Ratio	2.00321903
Dispersion correction	-0.025655182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.53887	20.66734	1.12847
y	3.15648	-2.85896	0.29752
z	14.60895	-13.28662	1.32233
μ [Debye]			4.48289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54176783	Eh
Final Single Point Energy	-2061.56742301
Nuclear Repulsion	3432.39900666	Eh
Dispersion correction	-0.025655182	Eh

Report data

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