cyflufenamid_CONF268_gas

Title:	cyflufenamid_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402402
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_CONF268_gas
F	1.589373	1.624720	1.381736
F	1.864366	-3.242516	-0.836609
F	1.103782	-1.830669	-2.275966
F	3.095684	-2.609686	-2.472850
F	4.225888	2.079378	1.426253
O	-1.380515	-1.550107	0.582288
O	0.977018	1.776298	-1.749972
N	-0.019291	-1.465792	0.605739
N	-0.458928	0.547154	-0.484683
C	-3.268706	-2.867940	1.037296
C	-4.214796	-3.315677	2.108540
C	-4.317022	-1.931225	1.552001
C	-1.833682	-2.628201	1.382658
C	0.392768	-0.415483	0.017146
C	1.859661	-0.220097	-0.036724
C	2.722925	-1.048878	-0.754560
C	2.397319	0.822181	0.693429
C	-0.125618	1.599396	-1.296292
C	-1.290297	2.528659	-1.621857
C	4.090889	-0.819808	-0.712450
C	2.189508	-2.186250	-1.583256
C	-2.402585	2.546409	-0.611962
C	3.758382	1.055755	0.719738
C	4.613189	0.231086	0.022977
C	-3.588479	1.854315	-0.835548
C	-2.240205	3.220547	0.596821
C	-4.589096	1.830454	0.126662
C	-3.238137	3.201887	1.556680
C	-4.415635	2.503620	1.324908
H	-3.432152	-3.279407	0.046889
H	-3.830377	-3.435588	3.113803
H	-4.975545	-4.037636	1.844069
H	-3.998110	-1.101385	2.170124
H	-5.150283	-1.697390	0.902828
H	-1.225641	-3.515397	1.184912
H	-1.725710	-2.380983	2.445899
H	-1.421489	0.459273	-0.189453
H	-1.669922	2.230385	-2.603539
H	-0.862753	3.523370	-1.753917
H	4.770010	-1.451810	-1.264747
H	5.677992	0.416804	0.050042
H	-3.731530	1.325763	-1.770672
H	-1.319933	3.759505	0.789190
H	-5.504992	1.286755	-0.063646
H	-3.096470	3.730889	2.489827
H	-5.194903	2.488097	2.075338

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	1.330643
F2	C21	1.333753
F3	C21	1.336071
F4	C21	1.338593
F5	C23	1.328732
O6	C13	1.417124
O6	N8	1.364034
O7	C18	1.205374
N8	C14	1.272550
N9	C18	1.370043
N9	C14	1.379815
N9	H37	1.010647
C10	C12	1.497105
C10	C13	1.495341
C10	H30	1.084862
C10	C11	1.497704
C11	C12	1.495625
C11	H32	1.081623
C11	H31	1.082918
C12	H33	1.082781
C12	H34	1.081863
C13	H36	1.096930
C13	H35	1.093588
C14	C15	1.480828
C15	C16	1.395490
C15	C17	1.381500
C16	C20	1.387650
C16	C21	1.504954
C17	C23	1.381210
C18	C19	1.525123
C19	H39	1.090726
C19	C22	1.502461
C19	H38	1.093975
C20	C24	1.384929
C20	H40	1.079659
C22	C25	1.391161
C22	C26	1.393551
C23	C24	1.377044
C24	H41	1.081216
C25	C27	1.388399
C25	H42	1.083646
C26	H43	1.083689
C26	C28	1.384755
C27	C29	1.385292
C27	H44	1.081985
C28	H45	1.081978
C28	C29	1.388451
C29	H46	1.081963

Total SCF energy

	Value	Units
Total Energy	-1531.64711857	Eh
Nuclear Repulsion	2923.66162726	Eh
Electronic Energy	-4455.30874583	Eh
One Electron Energy	-7916.57594815	Eh
Two Electron Energy	3461.26720232	Eh
Potential Energy	-3057.48458398	Eh
Kinetic Energy	1525.83746540	Eh
Virial Ratio	2.00380752
Dispersion correction	-0.023836250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.80731	44.58849	-1.21882
y	2.52111	-2.40027	0.12084
z	11.87730	-11.35722	0.52008
μ [Debye]			3.38223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64711857	Eh
Final Single Point Energy	-1531.67095482
Nuclear Repulsion	2923.66162726	Eh
Dispersion correction	-0.023836250	Eh

Report data

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