flupoxam_CONF36_gas

Title:	flupoxam_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371942
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_CONF36_gas
Cl	0.976972	-4.952469	1.088414
F	3.580161	1.316667	0.657383
F	5.206936	0.943031	-0.749073
F	1.813028	1.489649	-1.403094
F	3.343521	0.887415	-2.800236
F	3.531344	2.741668	-1.716985
O	2.299123	-0.975812	-0.228901
O	-6.447223	-0.035655	-1.163235
N	-2.570394	-0.332061	0.197593
N	-3.803561	-0.569362	-0.255075
N	-3.473490	1.626044	-0.024014
N	-6.021526	2.177750	-0.883908
C	-1.700921	-1.427473	0.408856
C	0.499069	-2.400995	0.336909
C	-0.350637	-1.326459	0.110515
C	1.972278	-2.303537	0.058815
C	-2.381694	1.006022	0.350177
C	-2.233807	-2.612433	0.894119
C	-0.047811	-3.583639	0.822273
C	3.652408	-0.759007	-0.452162
C	-1.188034	1.682737	0.861465
C	-1.400777	-3.697241	1.092750
C	3.889239	0.738947	-0.519679
C	-4.311196	0.628633	-0.378146
C	-0.474197	1.208894	1.960283
C	-0.792969	2.869083	0.248653
C	3.118895	1.482341	-1.628707
C	0.635995	1.898949	2.415918
C	0.317387	3.556364	0.709043
C	1.037286	3.070097	1.789392
C	-5.705885	0.865664	-0.852062
H	0.050805	-0.411707	-0.299083
H	2.534907	-2.660301	0.933312
H	2.238067	-2.969729	-0.775510
H	-3.291980	-2.689860	1.098524
H	4.275232	-1.149566	0.366596
H	4.004981	-1.229395	-1.379478
H	-1.801904	-4.629634	1.464042
H	-0.787318	0.305996	2.467708
H	-1.357952	3.244276	-0.593937
H	1.186208	1.523662	3.267989
H	0.622776	4.471332	0.219548
H	1.907227	3.604588	2.146411
H	-5.361507	2.874387	-0.586457
H	-6.942190	2.456273	-1.170852

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	1.730522
F2	C23	1.347132
F3	C23	1.352996
F4	C27	1.325233
F5	C27	1.332994
F6	C27	1.328086
O7	C16	1.397305
O7	C20	1.388607
O8	C31	1.207802
N9	C13	1.414405
N9	N10	1.334886
N9	C17	1.359910
N10	C24	1.306917
N11	C24	1.349811
N11	C17	1.310139
N12	C31	1.349894
N12	H45	1.003760
N12	H44	1.004692
C13	C15	1.386535
C13	C18	1.386931
C14	C16	1.502391
C14	C19	1.390433
C14	C15	1.388482
C15	H32	1.079675
C16	H33	1.099353
C16	H34	1.100252
C17	C21	1.464303
C18	H35	1.080512
C18	C22	1.382100
C19	C22	1.384406
C20	C23	1.518062
C20	H37	1.097947
C20	H36	1.100368
C21	C26	1.392491
C21	C25	1.393374
C22	H38	1.080795
C23	C27	1.541430
C24	C31	1.491958
C25	H39	1.082012
C25	C28	1.384307
C26	H40	1.081635
C26	C29	1.384632
C28	H41	1.081480
C28	C30	1.387500
C29	C30	1.386313
C29	H42	1.081681
C30	H43	1.081638

Total SCF energy

	Value	Units
Total Energy	-2061.54220899	Eh
Nuclear Repulsion	3398.61604187	Eh
Electronic Energy	-5460.15825086	Eh
One Electron Energy	-9594.61073834	Eh
Two Electron Energy	4134.45248748	Eh
Potential Energy	-4116.47571390	Eh
Kinetic Energy	2054.93350491	Eh
Virial Ratio	2.00321602
Dispersion correction	-0.025215376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.35569	22.29846	1.94278
y	2.34209	-2.06969	0.27240
z	10.88391	-10.08587	0.79804
μ [Debye]			5.38324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54220899	Eh
Final Single Point Energy	-2061.56742437
Nuclear Repulsion	3398.61604187	Eh
Dispersion correction	-0.025215376	Eh

Report data

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