flupoxam_CONF164_gas

Title:	flupoxam_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371976
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_CONF164_gas
Cl	1.188459	-4.328645	1.507979
F	4.793052	0.977799	-2.003455
F	2.716227	1.602721	-1.753339
F	4.832789	0.079634	0.574332
F	2.805587	0.736740	0.865807
F	4.331907	2.169414	0.359555
O	1.923442	-0.964124	-1.238926
O	-6.725094	-0.436953	-1.133652
N	-2.775941	-0.240822	0.008243
N	-4.014100	-0.631312	-0.297512
N	-3.792226	1.570885	-0.608946
N	-6.397429	1.788750	-1.448035
C	-1.812015	-1.208746	0.372491
C	0.416565	-2.098762	0.190796
C	-0.529990	-1.143671	-0.151661
C	1.810641	-2.056668	-0.368078
C	-2.652508	1.099631	-0.168973
C	-2.182103	-2.235942	1.225657
C	0.036423	-3.118524	1.057735
C	3.197521	-0.703645	-1.738134
C	-1.460606	1.898703	0.120324
C	-1.248182	-3.196509	1.567676
C	3.636156	0.703612	-1.355818
C	-4.591432	0.482816	-0.665706
C	-1.056882	2.867026	-0.794190
C	-0.748455	1.732923	1.305554
C	3.900968	0.932707	0.142360
C	0.064303	3.639406	-0.538791
C	0.362874	2.516841	1.562284
C	0.778252	3.462849	0.636638
C	-6.016416	0.540709	-1.102432
H	-0.261624	-0.354988	-0.838891
H	2.530211	-1.991242	0.458758
H	2.021202	-2.999026	-0.891846
H	-3.192372	-2.292382	1.605549
H	3.949259	-1.422811	-1.395498
H	3.186576	-0.749439	-2.832907
H	-1.517997	-4.005919	2.231117
H	-1.621009	3.004252	-1.707004
H	-1.067633	0.999933	2.035109
H	0.381933	4.379331	-1.261004
H	0.906386	2.388718	2.488371
H	1.654932	4.065188	0.833915
H	-5.760453	2.561816	-1.370149
H	-7.343318	1.952231	-1.741322

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	1.730404
F2	C23	1.353891
F3	C23	1.346362
F4	C27	1.335149
F5	C27	1.327267
F6	C27	1.327526
O7	C20	1.392959
O7	C16	1.401696
O8	C31	1.207900
N9	C13	1.413756
N9	N10	1.333794
N9	C17	1.357739
N10	C24	1.307731
N11	C17	1.309433
N11	C24	1.351239
N12	C31	1.349896
N12	H44	1.004707
N12	H45	1.003718
C13	C18	1.385637
C13	C15	1.386563
C14	C19	1.391404
C14	C16	1.502518
C14	C15	1.387603
C15	H32	1.079966
C16	H34	1.098502
C16	H33	1.098053
C17	C21	1.463844
C18	H35	1.080808
C18	C22	1.382705
C19	C22	1.384316
C20	C23	1.522806
C20	H36	1.095312
C20	H37	1.095785
C21	C26	1.392628
C21	C25	1.391754
C22	H38	1.080786
C23	C27	1.538554
C24	C31	1.491530
C25	H39	1.081804
C25	C28	1.385228
C26	H40	1.082312
C26	C29	1.384012
C28	H41	1.081651
C28	C30	1.386553
C29	H42	1.081415
C29	C30	1.387188
C30	H43	1.081803

Total SCF energy

	Value	Units
Total Energy	-2061.54082507	Eh
Nuclear Repulsion	3402.44127169	Eh
Electronic Energy	-5463.98209676	Eh
One Electron Energy	-9602.18565213	Eh
Two Electron Energy	4138.20355537	Eh
Potential Energy	-4116.47463090	Eh
Kinetic Energy	2054.93380583	Eh
Virial Ratio	2.00321520
Dispersion correction	-0.025626584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.47113	27.37789	1.90676
y	5.53045	-4.97159	0.55886
z	-1.84976	1.97581	0.12605
μ [Debye]			5.06063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54082507	Eh
Final Single Point Energy	-2061.56645165
Nuclear Repulsion	3402.44127169	Eh
Dispersion correction	-0.025626584	Eh

Report data

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