cyflufenamid_CONF63_gas

Title:	cyflufenamid_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402368
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_CONF63_gas
F	1.836572	1.246287	1.915344
F	0.557146	-1.150223	-2.347871
F	2.379733	-2.143906	-2.895743
F	1.141461	-2.972055	-1.355945
F	4.513038	1.214286	1.840110
O	-1.716352	-1.125009	0.589061
O	1.176856	2.232497	-0.992176
N	-0.361781	-1.265628	0.522107
N	-0.445744	1.021254	0.043414
C	-2.159861	-2.961815	2.137192
C	-2.243214	-4.451328	2.298584
C	-0.933156	-3.751488	2.466133
C	-2.335804	-2.388704	0.764676
C	0.220148	-0.176534	0.218953
C	1.696528	-0.237670	0.109043
C	2.361354	-1.020074	-0.836383
C	2.450525	0.494380	1.006135
C	0.064958	2.155635	-0.533224
C	-0.869657	3.358204	-0.504766
C	3.748681	-1.054381	-0.852034
C	1.600526	-1.822618	-1.856066
C	-2.337986	3.056524	-0.416121
C	3.831289	0.473772	0.972864
C	4.488243	-0.308675	0.049836
C	-3.016710	3.138257	0.795858
C	-3.042463	2.661702	-1.551360
C	-4.368935	2.835236	0.873668
C	-4.392196	2.359753	-1.477115
C	-5.059644	2.446362	-0.263135
H	-2.586976	-2.366072	2.937281
H	-2.390192	-5.053846	1.410107
H	-2.742052	-4.841867	3.175350
H	-0.186091	-3.861568	1.691553
H	-0.524787	-3.658723	3.463507
H	-3.391512	-2.201685	0.558704
H	-1.967236	-3.088658	0.006713
H	-1.425613	1.013038	0.289550
H	-0.644018	3.946879	-1.394713
H	-0.556319	3.968691	0.347557
H	4.274386	-1.653023	-1.580566
H	5.569147	-0.324061	0.031866
H	-2.484033	3.448030	1.687471
H	-2.527595	2.592326	-2.502310
H	-4.882481	2.907399	1.823250
H	-4.925092	2.057584	-2.368911
H	-6.114322	2.212528	-0.204993

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	1.330024
F2	C21	1.335151
F3	C21	1.338401
F4	C21	1.334941
F5	C23	1.328630
O6	C13	1.418269
O6	N8	1.363495
O7	C18	1.205347
N8	C14	1.271483
N9	C14	1.381638
N9	C18	1.371185
N9	H37	1.010343
C10	C11	1.500548
C10	C12	1.495524
C10	H30	1.085117
C10	C13	1.497736
C11	H31	1.083523
C11	C12	1.494691
C11	H32	1.081702
C12	H33	1.081757
C12	H34	1.081723
C13	H36	1.095576
C13	H35	1.091751
C14	C15	1.481727
C15	C17	1.381732
C15	C16	1.395701
C16	C20	1.387839
C16	C21	1.504224
C17	C23	1.381319
C18	C19	1.523315
C19	H38	1.090622
C19	C22	1.501619
C19	H39	1.094226
C20	C24	1.384341
C20	H40	1.079582
C22	C26	1.393176
C22	C25	1.391488
C23	C24	1.376878
C24	H41	1.081163
C25	C27	1.387944
C25	H42	1.083826
C26	H43	1.083609
C26	C28	1.385087
C27	C29	1.385865
C27	H44	1.081963
C28	H45	1.081935
C28	C29	1.388069
C29	H46	1.081852

Total SCF energy

	Value	Units
Total Energy	-1531.64695784	Eh
Nuclear Repulsion	2925.50144512	Eh
Electronic Energy	-4457.14840296	Eh
One Electron Energy	-7920.43819766	Eh
Two Electron Energy	3463.28979470	Eh
Potential Energy	-3057.49418423	Eh
Kinetic Energy	1525.84722639	Eh
Virial Ratio	2.00380099
Dispersion correction	-0.023206451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.21566	35.09289	-1.12277
y	-0.91524	1.02231	0.10707
z	11.48615	-11.10974	0.37641
μ [Debye]			3.02223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64695784	Eh
Final Single Point Energy	-1531.67016429
Nuclear Repulsion	2925.50144512	Eh
Dispersion correction	-0.023206451	Eh

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