cyflufenamid_CONF107_gas

Title:	cyflufenamid_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402445
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_CONF107_gas
F	1.211792	0.750183	2.001191
F	1.817791	-2.786486	-1.933573
F	1.211893	-0.893796	-2.758561
F	3.220996	-1.604433	-3.044413
F	3.823472	0.992631	2.576087
O	-1.604181	-1.703165	-0.083473
O	1.067090	2.044344	-1.184046
N	-0.250207	-1.653602	0.123355
N	-0.541901	0.543184	-0.606030
C	-2.206756	-2.312566	2.182881
C	-3.164265	-1.254576	2.631253
C	-3.390703	-2.680817	3.023309
C	-2.180540	-2.704762	0.735692
C	0.230723	-0.519022	-0.191866
C	1.693251	-0.358626	-0.003655
C	2.648490	-0.844902	-0.894414
C	2.115065	0.266585	1.151947
C	-0.096601	1.759185	-1.054586
C	-1.213455	2.729861	-1.421831
C	3.996619	-0.696602	-0.606499
C	2.221466	-1.534956	-2.159873
C	-2.503563	2.525554	-0.679757
C	3.460108	0.402803	1.441688
C	4.406109	-0.074811	0.562581
C	-2.622152	2.944836	0.643576
C	-3.577859	1.867556	-1.270114
C	-3.783972	2.709134	1.358998
C	-4.742826	1.626555	-0.554305
C	-4.848056	2.046194	0.762041
H	-1.240458	-2.330508	2.674548
H	-3.819204	-0.811993	1.890391
H	-2.833555	-0.557393	3.389030
H	-4.206570	-3.216925	2.554137
H	-3.215898	-2.970099	4.050785
H	-3.196132	-2.826736	0.352817
H	-1.647393	-3.649100	0.593338
H	-1.538572	0.395764	-0.526840
H	-1.373181	2.635362	-2.499958
H	-0.819665	3.733767	-1.260609
H	4.748636	-1.059561	-1.291077
H	5.456370	0.042352	0.791307
H	-1.792721	3.455455	1.118481
H	-3.503387	1.537358	-2.299684
H	-3.860339	3.042058	2.385568
H	-5.568653	1.113680	-1.029244
H	-5.755666	1.861918	1.321317

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	1.330783
F2	C21	1.334351
F3	C21	1.337442
F4	C21	1.336525
F5	C23	1.329207
O6	C13	1.416481
O6	N8	1.370576
O7	C18	1.205094
N8	C14	1.271979
N9	C18	1.370457
N9	C14	1.377230
N9	H37	1.010622
C10	C11	1.495729
C10	C12	1.497885
C10	C13	1.499620
C10	H30	1.084339
C11	H32	1.081508
C11	C12	1.496377
C11	H31	1.083375
C12	H34	1.081641
C12	H33	1.083131
C13	H36	1.093748
C13	H35	1.092199
C14	C15	1.483286
C15	C16	1.393699
C15	C17	1.379939
C16	C20	1.386485
C16	C21	1.503300
C17	C23	1.382623
C18	C19	1.524613
C19	H38	1.093984
C19	H39	1.090362
C19	C22	1.502263
C20	C24	1.386021
C20	H40	1.079776
C22	C25	1.393223
C22	C26	1.391257
C23	C24	1.376903
C24	H41	1.081245
C25	H42	1.083615
C25	C27	1.384633
C26	H43	1.083786
C26	C28	1.388385
C27	H44	1.081904
C27	C29	1.388568
C28	H45	1.081942
C28	C29	1.385618
C29	H46	1.081898

Total SCF energy

	Value	Units
Total Energy	-1531.64719254	Eh
Nuclear Repulsion	2952.76624424	Eh
Electronic Energy	-4484.41343677	Eh
One Electron Energy	-7974.76680364	Eh
Two Electron Energy	3490.35336687	Eh
Potential Energy	-3057.48740599	Eh
Kinetic Energy	1525.84021345	Eh
Virial Ratio	2.00380576
Dispersion correction	-0.024758699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.45233	41.29736	-1.15497
y	3.82126	-3.63511	0.18616
z	14.55224	-14.08993	0.46231
μ [Debye]			3.19735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64719254	Eh
Final Single Point Energy	-1531.67195123
Nuclear Repulsion	2952.76624424	Eh
Dispersion correction	-0.024758699	Eh

Report data

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