cyflufenamid_CONF49_gas

Title:	cyflufenamid_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402375
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_CONF49_gas
F	2.138804	1.293562	2.019294
F	2.171214	-2.059038	-2.851053
F	1.211793	-2.919281	-1.135911
F	0.407893	-1.138831	-2.037944
F	4.800226	1.344271	1.632890
O	-1.383356	-0.977264	1.487190
O	1.110408	2.064723	-1.158384
N	-0.053527	-1.117116	1.203170
N	-0.394076	0.913876	0.101194
C	-2.081395	-3.217035	0.875847
C	-3.230861	-4.173514	0.953172
C	-3.234316	-3.077508	-0.066346
C	-1.905288	-2.204048	1.966390
C	0.389729	-0.142724	0.518088
C	1.842970	-0.167170	0.217989
C	2.409182	-0.917114	-0.810949
C	2.670208	0.578166	1.033559
C	-0.012497	1.922798	-0.743006
C	-1.123194	2.885123	-1.151748
C	3.783202	-0.898906	-1.000694
C	1.546356	-1.758315	-1.708632
C	-2.476150	2.676700	-0.535884
C	4.038254	0.602023	0.835772
C	4.600199	-0.137320	-0.181313
C	-2.858946	3.389711	0.596624
C	-3.365141	1.745184	-1.069018
C	-4.099170	3.182177	1.180799
C	-4.604251	1.531862	-0.484284
C	-4.974833	2.251488	0.642377
H	-1.156538	-3.598204	0.457738
H	-3.910510	-4.091919	1.792924
H	-3.072177	-5.190278	0.620331
H	-3.911870	-2.245085	0.080062
H	-3.078156	-3.338475	-1.104383
H	-1.260900	-2.590208	2.761575
H	-2.870233	-1.944738	2.408330
H	-1.362725	0.867493	0.385321
H	-1.185347	2.824056	-2.241362
H	-0.752130	3.889196	-0.935660
H	4.235932	-1.471363	-1.796512
H	5.670694	-0.112497	-0.330731
H	-2.179872	4.117782	1.023833
H	-3.083836	1.181541	-1.951008
H	-4.382657	3.749758	2.057079
H	-5.283269	0.806978	-0.913730
H	-5.943553	2.090278	1.096449

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	1.328855
F2	C21	1.336416
F3	C21	1.337080
F4	C21	1.337275
F5	C23	1.329259
O6	C13	1.416702
O6	N8	1.366993
O7	C18	1.205652
N8	C14	1.270926
N9	C18	1.369744
N9	C14	1.380056
N9	H37	1.010525
C10	C11	1.497365
C10	C12	1.495467
C10	C13	1.498813
C10	H30	1.084189
C11	H31	1.083404
C11	C12	1.496883
C11	H32	1.081560
C12	H34	1.081670
C12	H33	1.083256
C13	H35	1.093926
C13	H36	1.092553
C14	C15	1.484105
C15	C16	1.393458
C15	C17	1.380218
C16	C20	1.387179
C16	C21	1.502639
C17	C23	1.382476
C18	C19	1.525381
C19	H38	1.093092
C19	H39	1.092037
C19	C22	1.501072
C20	C24	1.385237
C20	H40	1.079814
C22	C25	1.391938
C22	C26	1.393649
C23	C24	1.377270
C24	H41	1.081157
C25	H42	1.083391
C25	C27	1.386538
C26	H43	1.083851
C26	C28	1.386656
C27	H44	1.081841
C27	C29	1.386674
C28	H45	1.082103
C28	C29	1.387284
C29	H46	1.081937

Total SCF energy

	Value	Units
Total Energy	-1531.64830850	Eh
Nuclear Repulsion	2944.45557028	Eh
Electronic Energy	-4476.10387878	Eh
One Electron Energy	-7958.13676215	Eh
Two Electron Energy	3482.03288337	Eh
Potential Energy	-3057.48028952	Eh
Kinetic Energy	1525.83198101	Eh
Virial Ratio	2.00381191
Dispersion correction	-0.024018592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.59654	40.44500	-1.15154
y	-1.29126	1.30974	0.01848
z	5.55507	-5.48749	0.06759
μ [Debye]			2.93239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6483085	Eh
Final Single Point Energy	-1531.67232709
Nuclear Repulsion	2944.45557028	Eh
Dispersion correction	-0.024018592	Eh

Report data

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