Metaflumizone_Z_CONF73_water

Title:	Metaflumizone_Z_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346464
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_Z_CONF73_water
F	6.297658	-2.367180	-1.513405
F	6.283563	-0.300154	-0.923900
F	4.846507	-1.018637	-2.350133
F	-7.829710	1.746896	-0.989459
F	-9.564840	0.481263	-0.831560
F	-7.888578	-0.111670	-2.048634
O	-7.773399	-0.151185	0.177331
O	-1.737123	-2.815230	-0.131679
N	0.269015	-0.322162	1.207339
N	-0.098832	-1.485190	0.643027
N	-2.267183	-0.748676	0.719045
N	6.289249	4.380094	-2.058054
C	1.848237	1.221789	2.105749
C	1.496246	-0.089466	1.454738
C	2.613589	-1.030259	1.183589
C	2.816195	2.000786	1.257668
C	3.449250	-0.828112	0.091081
C	4.552554	-1.650541	-0.099983
C	2.871024	-2.081409	2.060587
C	2.358063	2.704053	0.145533
C	4.183212	1.955156	1.516233
C	4.815053	-2.690243	0.781850
C	3.963491	-2.908761	1.854163
C	5.491996	-1.342887	-1.223059
C	3.245129	3.336401	-0.705460
C	5.085580	2.575152	0.670710
C	4.614330	3.263194	-0.446035
C	-3.647300	-0.676844	0.548877
C	-1.417069	-1.749202	0.376060
C	-4.436539	-1.666491	-0.038821
C	-4.265149	0.489118	1.011657
C	-6.388164	-0.307715	0.278904
C	-5.804182	-1.474230	-0.172702
C	-5.627408	0.678874	0.880651
C	5.537675	3.888672	-1.333287
C	-8.243039	0.480661	-0.907260
H	0.932538	1.790819	2.268645
H	2.295292	1.018401	3.082420
H	3.238301	-0.021751	-0.599813
H	2.221857	-2.244183	2.911600
H	1.296436	2.746542	-0.064181
H	4.547984	1.412226	2.378872
H	5.675041	-3.332178	0.649332
H	4.160983	-3.722671	2.538060
H	2.884273	3.878074	-1.569428
H	6.147130	2.525663	0.871167
H	0.575446	-2.204187	0.400709
H	-1.834445	0.064799	1.138334
H	-4.008467	-2.586104	-0.400518
H	-3.668179	1.261770	1.481060
H	-6.408348	-2.251293	-0.622437
H	-6.084656	1.583253	1.259361

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	1.335129
F2	C24	1.342895
F3	C24	1.338690
F4	C36	1.334522
F5	C36	1.323967
F6	C36	1.333879
O7	C32	1.397746
O7	C36	1.340197
O8	C29	1.223376
N9	N10	1.344021
N9	C14	1.273362
N10	H47	1.015050
N10	C29	1.370665
N11	C28	1.392422
N11	C29	1.356976
N11	H48	1.012328
N12	C35	1.153970
C13	H37	1.090337
C13	C14	1.505690
C13	C16	1.504334
C13	H38	1.093211
C14	C15	1.485621
C15	C19	1.392952
C15	C17	1.390240
C16	C21	1.392003
C16	C20	1.393310
C17	H39	1.082614
C17	C18	1.389307
C18	C24	1.496162
C18	C22	1.388350
C19	H40	1.082652
C19	C23	1.385859
C20	C25	1.382367
C20	H41	1.082976
C21	C26	1.383319
C21	H42	1.082579
C22	H43	1.081305
C22	C23	1.386637
C23	H44	1.081281
C25	C27	1.395483
C25	H45	1.081697
C26	H46	1.081444
C26	C27	1.393771
C27	C35	1.425133
C28	C30	1.395596
C28	C31	1.398345
C30	H49	1.076921
C30	C33	1.387565
C31	C34	1.381637
C31	H50	1.083376
C32	C33	1.380485
C32	C34	1.383549
C33	H51	1.082176
C34	H52	1.081850

Solvation input


CPCM Dielectric	-0.05388284Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1892.95479029	Eh
Nuclear Repulsion	3612.65542233	Eh
Electronic Energy	-5505.61021262	Eh
One Electron Energy	-9778.38198878	Eh
Two Electron Energy	4272.77177617	Eh
Potential Energy	-3778.71189233	Eh
Kinetic Energy	1885.75710204	Eh
Virial Ratio	2.00381687
Dispersion correction	-0.026928153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41141	-17.67807	0.73334
y	1.39315	-1.65802	-0.26487
z	22.87148	-18.99513	3.87634
μ [Debye]			10.05022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95479029	Eh
Final Single Point Energy	-1892.98171844
CPCM Dielectric	-0.05388284	Eh
Nuclear Repulsion	3612.65542233	Eh
Dispersion correction	-0.026928153	Eh

Report data

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