Metaflumizone_E_CONF120_water

Title:	Metaflumizone_E_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346563
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_CONF120_water
F	-5.178798	-4.292511	-0.203033
F	-4.122471	-5.695079	1.036142
F	-3.618879	-5.502659	-1.045226
F	6.992851	3.562228	1.494569
F	8.863952	2.496296	1.425929
F	7.175713	1.664134	2.468888
O	7.237162	1.736229	0.242439
O	1.299407	2.593667	-2.497365
N	-0.533145	-0.040610	-1.208773
N	-0.217853	1.030248	-1.945092
N	1.891855	0.905041	-1.058050
N	-7.153152	3.231389	2.219566
C	-2.886106	-0.091472	-2.014141
C	-1.697175	-0.563000	-1.213468
C	-1.886751	-1.686170	-0.268170
C	-3.850063	0.639932	-1.115058
C	-2.788255	-2.710922	-0.533064
C	-2.970909	-3.744972	0.378918
C	-1.166330	-1.722066	0.928934
C	-4.937397	-0.019174	-0.546763
C	-3.638008	1.983698	-0.810987
C	-2.250312	-3.774889	1.562536
C	-1.344573	-2.756466	1.828103
C	-3.967833	-4.810391	0.048391
C	-5.794748	0.641303	0.315042
C	-4.487465	2.658643	0.045443
C	-5.567432	1.983445	0.613503
C	3.223561	1.189046	-0.766039
C	1.037841	1.581146	-1.863396
C	3.930483	2.292430	-1.245550
C	3.878510	0.281744	0.071536
C	5.882729	1.566032	-0.053848
C	5.256989	2.475732	-0.882995
C	5.201696	0.461761	0.427312
C	-6.445521	2.671992	1.499831
C	7.548423	2.355633	1.390491
H	-2.589106	0.550774	-2.843450
H	-3.381294	-0.946851	-2.473831
H	-3.346918	-2.711439	-1.460204
H	-0.475345	-0.923946	1.164287
H	-5.122842	-1.059766	-0.780490
H	-2.802653	2.512369	-1.253008
H	-2.384632	-4.567084	2.285556
H	-0.786628	-2.765770	2.754264
H	-6.636027	0.121146	0.752291
H	-4.317812	3.702191	0.273358
H	-0.904517	1.558305	-2.472444
H	1.504804	0.085530	-0.605988
H	3.470848	3.016524	-1.896642
H	3.345896	-0.582774	0.448315
H	5.798895	3.329721	-1.267676
H	5.691494	-0.265546	1.060712

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	1.340839
F2	C24	1.335005
F3	C24	1.340523
F4	C36	1.332428
F5	C36	1.323502
F6	C36	1.334175
O7	C32	1.396869
O7	C36	1.341107
O8	C29	1.222920
N9	N10	1.337278
N9	C14	1.275884
N10	H47	1.014126
N10	C29	1.373656
N11	C28	1.392613
N11	H48	1.012801
N11	C29	1.354637
N12	C35	1.153987
C13	H37	1.090157
C13	C16	1.507486
C13	C14	1.508964
C13	H38	1.090046
C14	C15	1.480216
C15	C17	1.390322
C15	C19	1.397624
C16	C21	1.393963
C16	C20	1.392722
C17	H39	1.082448
C17	C18	1.390803
C18	C22	1.386040
C18	C24	1.496069
C19	C23	1.382121
C19	H40	1.081595
C20	C25	1.383470
C20	H41	1.082520
C21	H42	1.082910
C21	C26	1.382245
C22	C23	1.388551
C22	H43	1.080913
C23	H44	1.081279
C25	C27	1.393591
C25	H45	1.081434
C26	H46	1.081536
C26	C27	1.394601
C27	C35	1.425031
C28	C31	1.397744
C28	C30	1.395394
C30	C33	1.387323
C30	H49	1.076800
C31	C34	1.381957
C31	H50	1.083066
C32	C33	1.380793
C32	C34	1.383740
C33	H51	1.082099
C34	H52	1.081699

Solvation input


CPCM Dielectric	-0.05733831Eh
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	-1892.95659116	Eh
Nuclear Repulsion	3566.97406907	Eh
Electronic Energy	-5459.93066024	Eh
One Electron Energy	-9686.41246760	Eh
Two Electron Energy	4226.48180736	Eh
Potential Energy	-3778.71474452	Eh
Kinetic Energy	1885.75815336	Eh
Virial Ratio	2.00381726
Dispersion correction	-0.025456839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.31101	20.93969	-0.37132
y	8.17586	-10.42600	-2.25014
z	-10.79473	9.74258	-1.05215
μ [Debye]			6.38393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95659116	Eh
Final Single Point Energy	-1892.982048
CPCM Dielectric	-0.05733831	Eh
Nuclear Repulsion	3566.97406907	Eh
Dispersion correction	-0.025456839	Eh

Report data

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