Metaflumizone_Z_CONF79_water

Title:	Metaflumizone_Z_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346461
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_CONF79_water
F	5.357629	-3.901293	2.291692
F	5.690772	-5.282631	0.679515
F	3.684337	-4.771703	1.261081
F	-8.120683	1.767163	0.406237
F	-6.355849	1.888306	1.637405
F	-7.064837	-0.021688	0.973001
O	-6.219847	1.388871	-0.529188
O	-0.825567	-2.418136	-1.105317
N	1.683383	-0.124603	-0.484447
N	1.097895	-1.305332	-0.727994
N	-0.886964	-0.181839	-0.575870
N	-1.947518	5.589472	0.415099
C	3.459447	1.427377	-0.193545
C	2.944500	0.031108	-0.440039
C	3.953373	-1.041877	-0.595605
C	2.350442	2.424672	-0.052275
C	3.953920	-2.138383	0.259538
C	4.918627	-3.129010	0.118607
C	4.932547	-0.944628	-1.583277
C	1.810408	2.704144	1.199743
C	1.795436	3.026593	-1.178963
C	5.888645	-3.031966	-0.868824
C	5.888674	-1.935958	-1.719188
C	4.914927	-4.274020	1.081346
C	0.723163	3.548766	1.329832
C	0.707860	3.872864	-1.068504
C	0.164884	4.127568	0.190845
C	-2.244090	0.121881	-0.574874
C	-0.270901	-1.364744	-0.825658
C	-3.269441	-0.770379	-0.889509
C	-2.575246	1.438626	-0.240816
C	-4.891012	0.956823	-0.513557
C	-4.590424	-0.346406	-0.855673
C	-3.889024	1.860823	-0.208381
C	-0.994596	4.946160	0.313067
C	-6.917377	1.253497	0.606289
H	4.082708	1.410117	0.704792
H	4.122974	1.707786	-1.016723
H	3.210520	-2.205816	1.045294
H	4.943727	-0.094200	-2.252750
H	2.237024	2.246127	2.083131
H	2.210821	2.819273	-2.157157
H	6.645602	-3.794857	-0.987083
H	6.642196	-1.856487	-2.490565
H	0.300732	3.752743	2.304395
H	0.273289	4.325365	-1.949550
H	1.620210	-2.140118	-0.973536
H	-0.262987	0.587550	-0.361979
H	-3.063017	-1.791444	-1.163279
H	-1.789747	2.145120	-0.002669
H	-5.377677	-1.042383	-1.114054
H	-4.119312	2.888789	0.039992

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	1.341584
F2	C24	1.334429
F3	C24	1.339532
F4	C36	1.323563
F5	C36	1.334727
F6	C36	1.335035
O7	C32	1.397395
O7	C36	1.339471
O8	C29	1.222906
N9	N10	1.340236
N9	C14	1.271469
N10	H47	1.014875
N10	C29	1.373561
N11	H48	1.013438
N11	C28	1.390697
N11	C29	1.356905
N12	C35	1.154262
C13	C14	1.508475
C13	C16	1.498148
C13	H37	1.093509
C13	H38	1.093855
C14	C15	1.480987
C15	C19	1.394179
C15	C17	1.390538
C16	C20	1.391866
C16	C21	1.392755
C17	H39	1.083791
C17	C18	1.389915
C18	C22	1.387578
C18	C24	1.495971
C19	H40	1.082380
C19	C23	1.383975
C20	H41	1.082661
C20	C25	1.382900
C21	H42	1.082769
C21	C26	1.382461
C22	C23	1.387210
C22	H43	1.081190
C23	H44	1.081265
C25	H45	1.081586
C25	C27	1.394266
C26	C27	1.394868
C26	H46	1.081597
C27	C35	1.424579
C28	C31	1.398240
C28	C30	1.395159
C30	H49	1.077095
C30	C33	1.387766
C31	H50	1.082985
C31	C34	1.380331
C32	C33	1.380508
C32	C34	1.383593
C33	H51	1.082087
C34	H52	1.082329

Solvation input


CPCM Dielectric	-0.05460997Eh
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	-1892.95542184	Eh
Nuclear Repulsion	3679.35456478	Eh
Electronic Energy	-5572.30998662	Eh
One Electron Energy	-9912.16170096	Eh
Two Electron Energy	4339.85171434	Eh
Potential Energy	-3778.72984587	Eh
Kinetic Energy	1885.77442403	Eh
Virial Ratio	2.00380798
Dispersion correction	-0.027955616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.45793	-20.67935	5.77858
y	17.87105	-17.46769	0.40335
z	-14.59076	13.51501	-1.07575
μ [Debye]			14.97547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95542184	Eh
Final Single Point Energy	-1892.98337745
CPCM Dielectric	-0.05460997	Eh
Nuclear Repulsion	3679.35456478	Eh
Dispersion correction	-0.027955616	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License