flupoxam_CONF57_gas

Title:	flupoxam_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371926
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_CONF57_gas
Cl	1.788796	-3.515651	1.298032
F	4.925389	0.040346	-1.058541
F	3.749528	1.843607	-0.702700
F	4.034834	-1.020901	1.289481
F	2.718317	0.664306	1.575561
F	4.857469	0.947998	1.536137
O	2.636095	-1.485915	-1.085728
O	-6.892125	-0.542167	0.123608
N	-2.814068	-0.082693	-0.015336
N	-4.058229	-0.526240	0.164565
N	-4.077633	1.501417	-0.779790
N	-6.831095	1.501909	-0.865676
C	-1.715091	-0.915219	0.291756
C	0.367140	-1.936199	-0.378170
C	-0.733212	-1.139304	-0.660150
C	1.438622	-2.143596	-1.415384
C	-2.831777	1.153284	-0.574640
C	-1.632779	-1.512476	1.537745
C	0.449779	-2.512019	0.888916
C	2.573338	-0.099726	-1.208827
C	-1.654447	1.974307	-0.862863
C	-0.545876	-2.316307	1.833209
C	3.782247	0.500292	-0.517670
C	-4.787243	0.451573	-0.309399
C	-1.619111	2.715503	-2.041281
C	-0.591433	2.063938	0.034551
C	3.856090	0.257069	1.002402
C	-0.522530	3.511069	-2.331461
C	0.498934	2.868030	-0.255619
C	0.540549	3.584732	-1.443332
C	-6.278184	0.399783	-0.316895
H	-0.824758	-0.692399	-1.642616
H	1.689126	-3.201236	-1.501754
H	1.062474	-1.816397	-2.394183
H	-2.415017	-1.356563	2.267753
H	2.596272	0.221033	-2.261024
H	1.668068	0.330963	-0.764595
H	-0.469631	-2.789043	2.802162
H	-2.453954	2.662856	-2.727272
H	-0.617621	1.522207	0.971230
H	-0.499603	4.076427	-3.253424
H	1.314329	2.939538	0.450590
H	1.395737	4.207289	-1.669383
H	-6.258078	2.263044	-1.184341
H	-7.830791	1.583573	-0.906541

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	1.722678
F2	C23	1.345684
F3	C23	1.356393
F4	C27	1.321957
F5	C27	1.337490
F6	C27	1.328539
O7	C20	1.393058
O7	C16	1.405403
O8	C31	1.207575
N9	C17	1.356751
N9	C13	1.412500
N9	N10	1.333055
N10	C24	1.308519
N11	C17	1.309748
N11	C24	1.351661
N12	H44	1.004601
N12	H45	1.003858
N12	C31	1.349649
C13	C18	1.384189
C13	C15	1.385794
C14	C19	1.394240
C14	C16	1.505623
C14	C15	1.387562
C15	H32	1.083210
C16	H33	1.090328
C16	H34	1.098451
C17	C21	1.463987
C18	C22	1.383763
C18	H35	1.081257
C19	C22	1.386117
C20	H36	1.100241
C20	H37	1.096517
C20	C23	1.516305
C21	C26	1.394053
C21	C25	1.392584
C22	H38	1.080816
C23	C27	1.541178
C24	C31	1.491859
C25	H39	1.081812
C25	C28	1.385503
C26	H40	1.082370
C26	C29	1.385519
C28	H41	1.081744
C28	C30	1.387204
C29	H42	1.081071
C29	C30	1.387824
C30	H43	1.081676

Total SCF energy

	Value	Units
Total Energy	-2061.54078672	Eh
Nuclear Repulsion	3429.13122395	Eh
Electronic Energy	-5490.67201067	Eh
One Electron Energy	-9655.11784233	Eh
Two Electron Energy	4164.44583167	Eh
Potential Energy	-4116.48925716	Eh
Kinetic Energy	2054.94847044	Eh
Virial Ratio	2.00320802
Dispersion correction	-0.026994387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.38943	32.94550	0.55607
y	11.48719	-10.25326	1.23394
z	-14.77909	13.72567	-1.05342
μ [Debye]			4.35940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54078672	Eh
Final Single Point Energy	-2061.5677811
Nuclear Repulsion	3429.13122395	Eh
Dispersion correction	-0.026994387	Eh

Report data

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