Metaflumizone_E_CONF106_gas

Title:	Metaflumizone_E_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346645
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF106_gas
F	-4.309024	-5.790443	0.778430
F	-5.352156	-4.053047	0.053768
F	-4.448071	-4.027246	2.004468
F	7.365471	1.460408	1.909174
F	7.316780	3.429700	1.060294
F	9.059985	2.191322	0.799068
O	7.287356	1.673591	-0.303855
O	1.001345	2.889625	-1.894352
N	-0.572341	-0.109763	-1.186738
N	-0.387161	1.147765	-1.582548
N	1.828289	0.929090	-1.021041
N	-6.847112	3.594807	2.601758
C	-2.969025	-0.037461	-1.768142
C	-1.713365	-0.678729	-1.237881
C	-1.771583	-2.079194	-0.777215
C	-3.798283	0.716170	-0.753405
C	-2.953740	-2.611694	-0.273468
C	-3.007014	-3.931126	0.159392
C	-0.642796	-2.897324	-0.845373
C	-3.229653	1.348543	0.347930
C	-5.174282	0.816613	-0.946712
C	-1.880182	-4.734566	0.087188
C	-0.699948	-4.209430	-0.419412
C	-4.282741	-4.456296	0.748755
C	-4.011176	2.084977	1.221449
C	-5.965056	1.546593	-0.080404
C	-5.382305	2.192924	1.007485
C	3.185973	1.194609	-0.849816
C	0.866940	1.748306	-1.521367
C	3.961207	0.168663	-0.307307
C	3.802897	2.396706	-1.193613
C	5.915753	1.528839	-0.447938
C	5.317821	0.330074	-0.104043
C	5.164556	2.554505	-0.989748
C	-6.191844	2.965122	1.894958
C	7.739758	2.181987	0.851309
H	-2.720614	0.639774	-2.594064
H	-3.585141	-0.810831	-2.229987
H	-3.836732	-1.988996	-0.198309
H	0.275237	-2.503174	-1.258910
H	-2.167639	1.270223	0.541522
H	-5.635492	0.318946	-1.791034
H	-1.911374	-5.765115	0.411161
H	0.177408	-4.837581	-0.491744
H	-3.558017	2.577772	2.070612
H	-7.031874	1.617697	-0.242654
H	-1.136270	1.743804	-1.911678
H	1.508718	0.013319	-0.742707
H	3.499220	-0.773496	-0.036202
H	3.233357	3.207209	-1.617244
H	5.905824	-0.478880	0.307411
H	5.639392	3.484540	-1.271601

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	C24	1.334736
F2	C24	1.337634
F3	C24	1.337248
F4	C36	1.334108
F5	C36	1.333931
F6	C36	1.321293
O7	C32	1.386726
O7	C36	1.340723
O8	C29	1.208218
N9	N10	1.331290
N9	C14	1.276038
N10	H47	1.012301
N10	C29	1.391820
N11	C28	1.393960
N11	H48	1.009075
N11	C29	1.358541
N12	C35	1.151280
C13	H38	1.091330
C13	C14	1.506348
C13	C16	1.511727
C13	H37	1.096587
C14	C15	1.475434
C15	C17	1.390975
C15	C19	1.395759
C16	C20	1.391465
C16	C21	1.393137
C17	H39	1.083087
C17	C18	1.389643
C18	C22	1.385814
C18	C24	1.500211
C19	H40	1.081273
C19	C23	1.380700
C20	H41	1.082352
C20	C25	1.384250
C21	H42	1.083174
C21	C26	1.381551
C22	H43	1.080723
C22	C23	1.387575
C23	H44	1.081462
C25	C27	1.391915
C25	H45	1.081331
C26	H46	1.081426
C26	C27	1.393142
C27	C35	1.428024
C28	C31	1.394213
C28	C30	1.395661
C30	C33	1.381221
C30	H49	1.083787
C31	C34	1.385849
C31	H50	1.077383
C32	C34	1.381972
C32	C33	1.383049
C33	H51	1.081410
C34	H52	1.081608

Total SCF energy

	Value	Units
Total Energy	-1892.93712721	Eh
Nuclear Repulsion	3556.07052072	Eh
Electronic Energy	-5449.00764793	Eh
One Electron Energy	-9665.31253166	Eh
Two Electron Energy	4216.30488373	Eh
Potential Energy	-3778.76789173	Eh
Kinetic Energy	1885.83076452	Eh
Virial Ratio	2.00376829
Dispersion correction	-0.024909389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.62154	19.51539	-0.10615
y	4.29631	-6.27361	-1.97730
z	-16.30739	14.69915	-1.60825
μ [Debye]			6.48405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93712721	Eh
Final Single Point Energy	-1892.9620366
Nuclear Repulsion	3556.07052072	Eh
Dispersion correction	-0.024909389	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License