Metaflumizone_Z_CONF56_water

Title:	Metaflumizone_Z_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346469
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_CONF56_water
F	6.258247	-1.220149	1.673522
F	6.660354	-2.918770	0.418697
F	5.169762	-3.046745	1.965434
F	-8.438800	-1.626028	0.515999
F	-9.924455	-0.099259	0.190265
F	-8.387663	0.175675	1.671026
O	-7.926465	0.285791	-0.506814
O	-1.914441	-2.088935	-1.780934
N	0.177863	0.000961	0.027888
N	-0.230925	-0.980603	-0.792115
N	-2.386306	-0.259767	-0.476212
N	7.142346	4.834943	-1.004089
C	1.763603	1.240477	1.290694
C	1.413107	0.159783	0.302098
C	2.543430	-0.613097	-0.266196
C	2.929857	2.067483	0.822058
C	3.508594	-1.137287	0.586847
C	4.635471	-1.761584	0.068624
C	2.723644	-0.721992	-1.644953
C	4.132965	2.064582	1.521317
C	2.830028	2.812833	-0.351575
C	4.805097	-1.878638	-1.303919
C	3.841926	-1.359273	-2.155809
C	5.681429	-2.243304	1.024368
C	5.221345	2.788071	1.066026
C	3.907890	3.537974	-0.823055
C	5.108787	3.523170	-0.112018
C	-3.776911	-0.193275	-0.525614
C	-1.562456	-1.166345	-1.058451
C	-4.595631	-1.079206	-1.227876
C	-4.374103	0.850186	0.188160
C	-6.540502	0.109462	-0.478525
C	-5.973674	-0.923810	-1.198049
C	-5.747445	1.004693	0.216786
C	6.231883	4.251845	-0.600378
C	-8.645039	-0.310368	0.455395
H	0.884063	1.866249	1.449686
H	2.005362	0.783721	2.254652
H	3.379391	-1.042071	1.658414
H	2.005451	-0.284134	-2.326784
H	4.222390	1.485394	2.431499
H	1.901068	2.819895	-0.908525
H	5.678713	-2.357655	-1.723181
H	3.974924	-1.436337	-3.226013
H	6.153918	2.776020	1.613594
H	3.825562	4.108400	-1.738108
H	0.406254	-1.676445	-1.164854
H	-1.930099	0.440384	0.095303
H	-4.183936	-1.893208	-1.799840
H	-3.754544	1.554154	0.730617
H	-6.595950	-1.611253	-1.755851
H	-6.185326	1.828255	0.764851

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	1.342001
F2	C24	1.334686
F3	C24	1.339002
F4	C36	1.333105
F5	C36	1.323543
F6	C36	1.334256
O7	C32	1.397421
O7	C36	1.340746
O8	C29	1.223539
N9	C14	1.275242
N9	N10	1.342751
N10	C29	1.370551
N10	H47	1.014459
N11	C29	1.356324
N11	C28	1.393070
N11	H48	1.012406
N12	C35	1.154092
C13	H38	1.093750
C13	C14	1.506011
C13	H37	1.091082
C13	C16	1.504562
C14	C15	1.482542
C15	C19	1.394742
C15	C17	1.390683
C16	C20	1.391560
C16	C21	1.393889
C17	H39	1.083520
C17	C18	1.388580
C18	C22	1.387930
C18	C24	1.496506
C19	C23	1.384794
C19	H40	1.082781
C20	H41	1.082537
C20	C25	1.383943
C21	C26	1.381995
C21	H42	1.083148
C22	H43	1.080945
C22	C23	1.386779
C23	H44	1.081186
C25	C27	1.393136
C25	H45	1.081512
C26	C27	1.395688
C26	H46	1.081428
C27	C35	1.425064
C28	C30	1.395832
C28	C31	1.398185
C30	H49	1.076678
C30	C33	1.387098
C31	C34	1.382302
C31	H50	1.083367
C32	C34	1.383414
C32	C33	1.380819
C33	H51	1.082104
C34	H52	1.081836

Solvation input


CPCM Dielectric	-0.05400405Eh
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	-1892.95496514	Eh
Nuclear Repulsion	3565.80839285	Eh
Electronic Energy	-5458.76335799	Eh
One Electron Energy	-9684.39091374	Eh
Two Electron Energy	4225.62755575	Eh
Potential Energy	-3778.71388153	Eh
Kinetic Energy	1885.75891638	Eh
Virial Ratio	2.00381600
Dispersion correction	-0.026111024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02656	-18.62617	0.40039
y	15.07978	-14.78701	0.29277
z	-9.42839	10.34984	0.92145
μ [Debye]			2.65990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95496514	Eh
Final Single Point Energy	-1892.98107617
CPCM Dielectric	-0.05400405	Eh
Nuclear Repulsion	3565.80839285	Eh
Dispersion correction	-0.026111024	Eh

Report data

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