cyflufenamid_CONF326_gas

Title:	cyflufenamid_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402384
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_CONF326_gas
F	2.091445	1.867120	1.142822
F	1.464155	-3.316685	-0.067852
F	0.547392	-2.088522	-1.584451
F	2.377165	-3.135473	-1.998385
F	4.720269	1.967702	0.610206
O	-1.273896	-0.912155	1.580784
O	0.897035	1.451790	-1.848203
N	0.051905	-1.060671	1.292088
N	-0.369456	0.778717	-0.084188
C	-2.714141	-2.864779	1.587660
C	-3.641134	-2.305312	0.554539
C	-2.499300	-3.186894	0.144735
C	-1.772067	-1.982144	2.364839
C	0.450771	-0.197660	0.445805
C	1.892344	-0.221320	0.100724
C	2.511177	-1.270177	-0.579341
C	2.664863	0.854075	0.497937
C	-0.100599	1.556147	-1.179535
C	-1.161944	2.602371	-1.503402
C	3.873867	-1.221870	-0.834841
C	1.719415	-2.455737	-1.053175
C	-2.404394	2.582350	-0.661687
C	4.018819	0.906314	0.226355
C	4.631643	-0.134844	-0.434786
C	-3.484443	1.775682	-1.011543
C	-2.482139	3.330078	0.510668
C	-4.614616	1.717069	-0.210018
C	-3.610903	3.273765	1.314170
C	-4.679746	2.465848	0.956017
H	-3.115059	-3.666084	2.201149
H	-3.572953	-1.249721	0.321918
H	-4.645845	-2.704081	0.499742
H	-1.665452	-2.731918	-0.370257
H	-2.720674	-4.192199	-0.189063
H	-0.933008	-2.562573	2.754180
H	-2.300524	-1.536875	3.212881
H	-1.271562	0.875331	0.359440
H	-1.405141	2.480562	-2.560956
H	-0.661345	3.570882	-1.425586
H	4.361410	-2.026591	-1.364545
H	5.691597	-0.087643	-0.642591
H	-3.439215	1.186796	-1.920125
H	-1.648367	3.959075	0.799654
H	-5.445258	1.086441	-0.498203
H	-3.654530	3.860702	2.222009
H	-5.560659	2.420650	1.582218

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	1.330769
F2	C21	1.333136
F3	C21	1.338185
F4	C21	1.337198
F5	C23	1.328879
O6	C13	1.416966
O6	N8	1.364973
O7	C18	1.205521
N8	C14	1.272822
N9	H37	1.009918
N9	C18	1.369842
N9	C14	1.380933
C10	C11	1.496549
C10	H30	1.085907
C10	C13	1.506836
C10	C12	1.493970
C11	H31	1.083067
C11	H32	1.082342
C11	C12	1.499637
C12	H34	1.082158
C12	H33	1.080520
C13	H36	1.093941
C13	H35	1.092018
C14	C15	1.482489
C15	C16	1.394827
C15	C17	1.382403
C16	C20	1.387277
C16	C21	1.502318
C17	C23	1.381913
C18	C19	1.525099
C19	H39	1.093009
C19	C22	1.500855
C19	H38	1.091972
C20	C24	1.384158
C20	H40	1.079750
C22	C26	1.392680
C22	C25	1.392702
C23	C24	1.377197
C24	H41	1.081163
C25	H42	1.083676
C25	C27	1.386784
C26	H43	1.083663
C26	C28	1.386685
C27	H44	1.081993
C27	C29	1.387281
C28	H45	1.081929
C28	C29	1.386877
C29	H46	1.081748

Total SCF energy

	Value	Units
Total Energy	-1531.64452183	Eh
Nuclear Repulsion	2970.19081098	Eh
Electronic Energy	-4501.83533280	Eh
One Electron Energy	-8009.60443681	Eh
Two Electron Energy	3507.76910401	Eh
Potential Energy	-3057.47063856	Eh
Kinetic Energy	1525.82611673	Eh
Virial Ratio	2.00381328
Dispersion correction	-0.025550175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.30585	40.27655	-1.02931
y	3.77281	-3.50949	0.26332
z	6.53270	-6.05748	0.47522
μ [Debye]			2.95838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64452183	Eh
Final Single Point Energy	-1531.670072
Nuclear Repulsion	2970.19081098	Eh
Dispersion correction	-0.025550175	Eh

Report data

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