cyflufenamid_CONF203_gas

Title:	cyflufenamid_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402416
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_CONF203_gas
F	1.046454	1.217686	1.621856
F	3.350177	-2.123671	-2.682777
F	1.871621	-3.075865	-1.456945
F	1.328516	-1.391245	-2.683451
F	3.616368	1.682077	2.200529
O	-1.606951	-1.773164	-0.208023
O	0.934826	1.972638	-1.508349
N	-0.265839	-1.666567	0.032824
N	-0.623477	0.506101	-0.739727
C	-2.706207	-2.825207	1.702186
C	-2.087346	-1.951490	2.745363
C	-3.403635	-1.573446	2.133614
C	-2.131580	-2.976783	0.317801
C	0.181440	-0.521536	-0.297048
C	1.628032	-0.295540	-0.070437
C	2.634166	-0.949164	-0.781402
C	1.991972	0.581600	0.932273
C	-0.210577	1.716454	-1.237080
C	-1.344530	2.712024	-1.444887
C	3.965124	-0.716615	-0.467685
C	2.289517	-1.890566	-1.901863
C	-2.478892	2.576714	-0.467141
C	3.318663	0.821594	1.233073
C	4.312743	0.168155	0.539473
C	-2.261149	2.821890	0.888235
C	-3.741962	2.165124	-0.876487
C	-3.281649	2.656890	1.808644
C	-4.768375	1.999527	0.044959
C	-4.539531	2.243286	1.389041
H	-3.137879	-3.755073	2.060653
H	-1.216190	-1.364729	2.487099
H	-2.080354	-2.312513	3.765590
H	-3.421559	-0.727630	1.457291
H	-4.297786	-1.669023	2.735837
H	-2.921094	-3.279426	-0.374701
H	-1.356232	-3.746711	0.302520
H	-1.613765	0.365022	-0.598653
H	-1.706685	2.591626	-2.470308
H	-0.897134	3.705546	-1.395423
H	4.752373	-1.213731	-1.014369
H	5.349370	0.357929	0.780876
H	-1.280058	3.135122	1.225633
H	-3.927972	1.971709	-1.926438
H	-3.094719	2.844973	2.857496
H	-5.745462	1.678181	-0.290664
H	-5.335594	2.110918	2.109546

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	1.331966
F2	C21	1.337596
F3	C21	1.333238
F4	C21	1.335561
F5	C23	1.328544
O6	C13	1.414364
O6	N8	1.366730
O7	C18	1.204643
N8	C14	1.272780
N9	C18	1.372152
N9	C14	1.378366
N9	H37	1.010186
C10	H30	1.086043
C10	C11	1.494854
C10	C12	1.496476
C10	C13	1.506550
C11	H32	1.082243
C11	C12	1.499924
C11	H31	1.081620
C12	H34	1.082272
C12	H33	1.083115
C13	H36	1.092789
C13	H35	1.092925
C14	C15	1.481572
C15	C16	1.394633
C15	C17	1.381034
C16	C20	1.387064
C16	C21	1.503480
C17	C23	1.381371
C18	C19	1.523218
C19	H39	1.090732
C19	H38	1.094139
C19	C22	1.503687
C20	C24	1.384927
C20	H40	1.079698
C22	C26	1.390078
C22	C25	1.394477
C23	C24	1.377047
C24	H41	1.081150
C25	C27	1.384124
C25	H42	1.083739
C26	C28	1.389248
C26	H43	1.083700
C27	H44	1.081854
C27	C29	1.389029
C28	C29	1.385043
C28	H45	1.081945
C29	H46	1.081834

Total SCF energy

	Value	Units
Total Energy	-1531.64409887	Eh
Nuclear Repulsion	2976.97743795	Eh
Electronic Energy	-4508.62153682	Eh
One Electron Energy	-8023.14637834	Eh
Two Electron Energy	3514.52484153	Eh
Potential Energy	-3057.48545742	Eh
Kinetic Energy	1525.84135855	Eh
Virial Ratio	2.00380298
Dispersion correction	-0.025899376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.52298	39.42798	-1.09500
y	4.10046	-4.02422	0.07624
z	13.96506	-13.45654	0.50852
μ [Debye]			3.07487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64409887	Eh
Final Single Point Energy	-1531.66999824
Nuclear Repulsion	2976.97743795	Eh
Dispersion correction	-0.025899376	Eh

Report data

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