flupoxam_CONF254_gas

Title:	flupoxam_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371959
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_CONF254_gas
Cl	1.237282	-3.840263	2.031210
F	3.776755	1.071433	-2.008217
F	3.645126	2.121233	-0.096032
F	5.836095	0.642018	-0.226649
F	4.740012	-1.131218	-0.760684
F	4.437994	-0.217096	1.169754
O	1.885841	-0.806148	-1.122134
O	-6.684417	1.263499	-1.797190
N	-2.924718	-0.187880	0.036745
N	-4.144127	-0.650364	-0.237415
N	-3.979628	1.490347	-0.856923
N	-6.746745	-0.871575	-1.034047
C	-1.925665	-1.060563	0.518648
C	0.323222	-1.914035	0.367666
C	-0.686462	-1.085349	-0.099836
C	1.682701	-1.916131	-0.290026
C	-2.840983	1.117380	-0.331901
C	-2.201073	-1.893393	1.590421
C	0.030651	-2.752312	1.439611
C	2.113841	0.409959	-0.469503
C	-1.676548	1.983235	-0.133584
C	-1.216688	-2.752274	2.043820
C	3.535010	0.909338	-0.693119
C	-4.743607	0.385394	-0.775669
C	-0.945068	1.964030	1.052832
C	-1.329624	2.882527	-1.138288
C	4.663880	0.031742	-0.123182
C	0.128478	2.822942	1.221841
C	-0.245928	3.729901	-0.969848
C	0.487810	3.699933	0.207774
C	-6.154328	0.322026	-1.260916
H	-0.505926	-0.459663	-0.963071
H	2.456217	-1.997330	0.481188
H	1.785946	-2.800322	-0.923761
H	-3.174313	-1.875836	2.060666
H	1.446352	1.175286	-0.879432
H	1.912082	0.363940	0.605455
H	-1.412901	-3.416246	2.873895
H	-1.224376	1.294142	1.855752
H	-1.916503	2.915197	-2.046482
H	0.683883	2.811206	2.150250
H	0.022661	4.419187	-1.758970
H	1.331222	4.364189	0.339327
H	-6.242777	-1.637610	-0.625366
H	-7.684286	-1.021113	-1.360450

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	1.729042
F2	C23	1.346922
F3	C23	1.355481
F4	C27	1.325606
F5	C27	1.328413
F6	C27	1.335900
O7	C20	1.398866
O7	C16	1.402046
O8	C31	1.206215
N9	C17	1.358902
N9	C13	1.411351
N9	N10	1.332672
N10	C24	1.312207
N11	C24	1.345804
N11	C17	1.308153
N12	H44	1.003899
N12	H45	1.003934
N12	C31	1.351707
C13	C15	1.385193
C13	C18	1.384974
C14	C19	1.391895
C14	C16	1.510214
C14	C15	1.387350
C15	H32	1.081319
C16	H34	1.092737
C16	H33	1.095304
C17	C21	1.464563
C18	H35	1.081034
C18	C22	1.382845
C19	C22	1.385974
C20	C23	1.522861
C20	H36	1.095130
C20	H37	1.094696
C21	C25	1.393921
C21	C26	1.392305
C22	H38	1.080918
C23	C27	1.539269
C24	C31	1.493189
C25	H39	1.082332
C25	C28	1.385206
C26	C29	1.385934
C26	H40	1.081809
C28	H41	1.081922
C28	C30	1.388007
C29	H42	1.081651
C29	C30	1.387827
C30	H43	1.081613

Total SCF energy

	Value	Units
Total Energy	-2061.53982664	Eh
Nuclear Repulsion	3374.80221434	Eh
Electronic Energy	-5436.34204098	Eh
One Electron Energy	-9546.05526369	Eh
Two Electron Energy	4109.71322271	Eh
Potential Energy	-4116.47319332	Eh
Kinetic Energy	2054.93336668	Eh
Virial Ratio	2.00321493
Dispersion correction	-0.026656514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.35531	34.98951	0.63420
y	6.70145	-7.97611	-1.27466
z	0.89671	0.42899	1.32571
μ [Debye]			4.94474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.53982664	Eh
Final Single Point Energy	-2061.56648315
Nuclear Repulsion	3374.80221434	Eh
Dispersion correction	-0.026656514	Eh

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