cyflufenamid_CONF57_gas

Title:	cyflufenamid_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402371
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_CONF57_gas
F	1.548951	0.585124	2.131647
F	2.828190	-1.382099	-3.302739
F	1.326565	-2.464770	-2.222772
F	0.980113	-0.414329	-2.778156
F	4.210712	0.537147	2.434287
O	-1.700287	-1.358170	0.032557
O	1.241720	2.265245	-0.743283
N	-0.338669	-1.450569	0.099311
N	-0.470497	0.856125	-0.242203
C	-2.289990	-2.761168	1.930664
C	-2.346826	-4.154646	2.483507
C	-1.092886	-3.350368	2.607471
C	-2.298750	-2.575407	0.443517
C	0.224983	-0.323990	-0.072984
C	1.708307	-0.328945	-0.016208
C	2.519237	-0.804852	-1.046146
C	2.306016	0.116802	1.144663
C	0.064093	2.072617	-0.572636
C	-0.946101	3.204927	-0.728437
C	3.896073	-0.831527	-0.884955
C	1.909150	-1.270404	-2.338073
C	-2.373288	2.901714	-0.376881
C	3.679558	0.094838	1.299662
C	4.480958	-0.384458	0.288523
C	-2.841696	3.107887	0.918095
C	-3.247530	2.378025	-1.326174
C	-4.150929	2.803130	1.256196
C	-4.557141	2.069031	-0.990217
C	-5.012606	2.282068	0.302062
H	-2.835392	-2.003080	2.483342
H	-2.354537	-4.982372	1.784639
H	-2.943564	-4.328183	3.368751
H	-0.246981	-3.618585	1.988961
H	-0.822099	-2.965985	3.581668
H	-3.323067	-2.517296	0.070088
H	-1.806005	-3.416909	-0.055234
H	-1.473273	0.783832	-0.141820
H	-0.868530	3.539838	-1.766042
H	-0.568260	4.032552	-0.124573
H	4.534666	-1.193751	-1.676378
H	5.554336	-0.399869	0.416081
H	-2.173331	3.512461	1.668748
H	-2.899901	2.209013	-2.338670
H	-4.499527	2.975505	2.265833
H	-5.223324	1.665644	-1.741164
H	-6.035438	2.045823	0.563808

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	1.329139
F2	C21	1.337046
F3	C21	1.333870
F4	C21	1.337777
F5	C23	1.328584
O6	C13	1.417290
O6	N8	1.366381
O7	C18	1.205417
N8	C14	1.271444
N9	C18	1.369243
N9	C14	1.380217
N9	H37	1.010378
C10	C11	1.500216
C10	C12	1.496089
C10	H30	1.085179
C10	C13	1.498729
C11	H31	1.083331
C11	C12	1.494856
C11	H32	1.081604
C12	H33	1.081689
C12	H34	1.081728
C13	H36	1.095297
C13	H35	1.091811
C14	C15	1.484418
C15	C17	1.379698
C15	C16	1.394585
C16	C20	1.386496
C16	C21	1.502671
C17	C23	1.382434
C18	C19	1.525415
C19	H38	1.093072
C19	C22	1.500797
C19	H39	1.091961
C20	C24	1.385284
C20	H40	1.079517
C22	C26	1.392733
C22	C25	1.392435
C23	C24	1.376361
C24	H41	1.081041
C25	C27	1.386103
C25	H42	1.083454
C26	H43	1.083771
C26	C28	1.386876
C27	C29	1.387215
C27	H44	1.081943
C28	H45	1.081870
C28	C29	1.386657
C29	H46	1.081900

Total SCF energy

	Value	Units
Total Energy	-1531.64794328	Eh
Nuclear Repulsion	2929.96786492	Eh
Electronic Energy	-4461.61580820	Eh
One Electron Energy	-7929.33822467	Eh
Two Electron Energy	3467.72241647	Eh
Potential Energy	-3057.48910410	Eh
Kinetic Energy	1525.84116082	Eh
Virial Ratio	2.00380563
Dispersion correction	-0.023339640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.33861	36.16369	-1.17492
y	-1.25763	1.31250	0.05487
z	13.76724	-13.40744	0.35980
μ [Debye]			3.12641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64794328	Eh
Final Single Point Energy	-1531.67128292
Nuclear Repulsion	2929.96786492	Eh
Dispersion correction	-0.023339640	Eh

Report data

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