cyflufenamid_CONF262_gas

Title:	cyflufenamid_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402404
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF262_gas
F	1.777883	1.527457	1.576545
F	2.901187	-2.260295	-2.816902
F	1.668171	-3.034705	-1.246396
F	0.971973	-1.387307	-2.447605
F	4.448794	1.839544	1.546432
O	-1.306400	-1.411085	0.872243
O	0.957877	1.953213	-1.543206
N	0.053676	-1.373454	0.730172
N	-0.444855	0.650893	-0.316022
C	-3.151740	-2.353712	1.977504
C	-4.165171	-2.727962	0.940749
C	-4.000614	-3.575666	2.160953
C	-1.692770	-2.506678	1.684133
C	0.428341	-0.327309	0.109108
C	1.895236	-0.159030	-0.045325
C	2.679768	-0.928672	-0.901196
C	2.516152	0.770752	0.768798
C	-0.139103	1.734285	-1.095863
C	-1.315855	2.654893	-1.405786
C	4.058893	-0.774541	-0.903839
C	2.049015	-1.907054	-1.851413
C	-2.551215	2.483267	-0.569146
C	3.887647	0.930660	0.753442
C	4.667019	0.149502	-0.072658
C	-3.553125	1.595582	-0.954735
C	-2.706625	3.185625	0.623246
C	-4.681561	1.412156	-0.169144
C	-3.836070	3.008795	1.407871
C	-4.826360	2.120439	1.014276
H	-3.399410	-1.504538	2.605783
H	-3.803696	-3.116862	-0.003197
H	-5.052481	-2.115013	0.853416
H	-3.540123	-4.549701	2.052086
H	-4.771798	-3.540883	2.919589
H	-1.493994	-3.451123	1.165715
H	-1.108305	-2.507687	2.608671
H	-1.400346	0.540268	-0.005655
H	-1.550859	2.507636	-2.463915
H	-0.931265	3.673219	-1.327622
H	4.674634	-1.368117	-1.562673
H	5.740314	0.278362	-0.066779
H	-3.450432	1.043814	-1.882055
H	-1.936358	3.878680	0.940674
H	-5.449471	0.719315	-0.486593
H	-3.943981	3.567032	2.328758
H	-5.708847	1.985128	1.625865

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.330451
F2	C21	1.335345
F3	C21	1.335172
F4	C21	1.336264
F5	C23	1.330334
O6	N8	1.367994
O6	C13	1.417311
O7	C18	1.204745
N8	C14	1.272994
N9	C18	1.369443
N9	C14	1.378436
N9	H37	1.010707
C10	C13	1.496014
C10	H30	1.084975
C10	C12	1.499137
C10	C11	1.497320
C11	H31	1.083024
C11	H32	1.081967
C11	C12	1.494851
C12	H33	1.082889
C12	H34	1.082342
C13	H35	1.095557
C13	H36	1.093787
C14	C15	1.484570
C15	C17	1.383050
C15	C16	1.392966
C16	C20	1.387714
C16	C21	1.502662
C17	C23	1.380871
C18	C19	1.525882
C19	H39	1.091333
C19	H38	1.093869
C19	C22	1.501844
C20	H40	1.079598
C20	C24	1.383667
C22	C26	1.392572
C22	C25	1.393014
C23	C24	1.378430
C24	H41	1.081019
C25	H42	1.083935
C25	C27	1.387143
C26	H43	1.083696
C26	C28	1.386561
C27	H44	1.081891
C27	C29	1.386764
C28	H45	1.082269
C28	C29	1.387360
C29	H46	1.082189

Total SCF energy

	Value	Units
Total Energy	-1531.64778099	Eh
Nuclear Repulsion	2914.50218292	Eh
Electronic Energy	-4446.14996391	Eh
One Electron Energy	-7898.24113808	Eh
Two Electron Energy	3452.09117417	Eh
Potential Energy	-3057.46535919	Eh
Kinetic Energy	1525.81757820	Eh
Virial Ratio	2.00382104
Dispersion correction	-0.023440607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.78799	44.53886	-1.24912
y	-0.33834	0.40239	0.06405
z	12.36048	-11.83149	0.52899
μ [Debye]			3.45183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64778099	Eh
Final Single Point Energy	-1531.67122159
Nuclear Repulsion	2914.50218292	Eh
Dispersion correction	-0.023440607	Eh

Report data

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