cyflufenamid_CONF4_gas

Title:	cyflufenamid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402378
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_CONF4_gas
F	2.538161	1.259116	2.035247
F	0.091509	-0.951161	-1.731324
F	1.666264	-1.841177	-2.890275
F	0.939891	-2.836558	-1.132596
F	5.124880	1.043075	1.361468
O	-1.189275	-0.790208	1.943875
O	1.162811	2.214352	-0.874308
N	0.084785	-1.007844	1.487145
N	-0.262185	1.071044	0.482767
C	-2.152572	-2.814650	1.021398
C	-3.424205	-3.606170	0.989678
C	-3.292207	-2.364696	0.163854
C	-1.810195	-2.026372	2.250107
C	0.500897	-0.038073	0.777509
C	1.896653	-0.151168	0.284859
C	2.266003	-0.916027	-0.819524
C	2.880027	0.503437	0.997755
C	0.074366	2.089452	-0.372438
C	-1.042297	3.098518	-0.606113
C	3.604593	-1.025811	-1.167801
C	1.236382	-1.635936	-1.641195
C	-2.437863	2.549661	-0.506441
C	4.212037	0.396028	0.646035
C	4.581703	-0.374649	-0.434299
C	-2.892304	1.624424	-1.445060
C	-3.290446	2.926809	0.524968
C	-4.168068	1.094510	-1.354653
C	-4.570745	2.397295	0.618098
C	-5.012352	1.480137	-0.321535
H	-1.301037	-3.244732	0.506611
H	-4.070009	-3.574692	1.859073
H	-3.415091	-4.565493	0.489903
H	-3.841786	-1.481839	0.467939
H	-3.190746	-2.467061	-0.908307
H	-1.168196	-2.604287	2.921619
H	-2.715795	-1.754365	2.797249
H	-1.214684	1.026160	0.818173
H	-0.862501	3.535299	-1.589329
H	-0.899380	3.908320	0.115642
H	3.903457	-1.614828	-2.022356
H	5.625749	-0.456135	-0.703065
H	-2.238339	1.313727	-2.251530
H	-2.952303	3.643992	1.263592
H	-4.505386	0.377181	-2.091107
H	-5.221622	2.704650	1.425891
H	-6.009750	1.066610	-0.252477

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	1.328274
F2	C21	1.337077
F3	C21	1.336833
F4	C21	1.337188
F5	C23	1.328080
O6	C13	1.416835
O6	N8	1.370838
O7	C18	1.205067
N8	C14	1.271687
N9	C14	1.378154
N9	C18	1.371786
N9	H37	1.010824
C10	C11	1.498186
C10	C13	1.499443
C10	C12	1.495529
C10	H30	1.084015
C11	H31	1.083467
C11	C12	1.496886
C11	H32	1.081739
C12	H34	1.081805
C12	H33	1.083486
C13	H35	1.094110
C13	H36	1.092458
C14	C15	1.484463
C15	C16	1.393230
C15	C17	1.379766
C16	C20	1.387506
C16	C21	1.501177
C17	C23	1.381845
C18	C19	1.523074
C19	H38	1.090788
C19	H39	1.094137
C19	C22	1.502925
C20	H40	1.080058
C20	C24	1.384479
C22	C25	1.394125
C22	C26	1.390303
C23	C24	1.377577
C24	H41	1.081160
C25	H42	1.083788
C25	C27	1.384397
C26	H43	1.083632
C26	C28	1.388605
C27	H44	1.081993
C27	C29	1.388833
C28	H45	1.081960
C28	C29	1.385318
C29	H46	1.081932

Total SCF energy

	Value	Units
Total Energy	-1531.64740276	Eh
Nuclear Repulsion	2981.90319082	Eh
Electronic Energy	-4513.55059358	Eh
One Electron Energy	-8032.93793683	Eh
Two Electron Energy	3519.38734325	Eh
Potential Energy	-3057.49193589	Eh
Kinetic Energy	1525.84453314	Eh
Virial Ratio	2.00380305
Dispersion correction	-0.025763882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.71878	40.55940	-1.15938
y	-0.68069	0.64077	-0.03993
z	4.93626	-4.99483	-0.05857
μ [Debye]			2.95242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64740276	Eh
Final Single Point Energy	-1531.67316664
Nuclear Repulsion	2981.90319082	Eh
Dispersion correction	-0.025763882	Eh

Report data

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