Metaflumizone_Z_CONF82_water

Title:	Metaflumizone_Z_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346458
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_CONF82_water
F	5.740446	-3.256701	-0.829378
F	4.868753	-1.679728	-2.004736
F	3.691346	-3.390265	-1.463253
F	-8.352486	0.164539	0.983654
F	-8.285819	-1.810144	0.154516
F	-9.649694	-0.354082	-0.656485
O	-7.554797	-0.103597	-1.079197
O	-1.505713	-2.426724	-0.062088
N	0.348092	0.360697	0.849693
N	0.034070	-0.905330	0.523286
N	-2.106602	-0.214878	0.058509
N	7.256707	4.380734	-1.834399
C	1.814044	2.063672	1.646937
C	1.530600	0.648806	1.230458
C	2.656017	-0.315033	1.304694
C	2.997922	2.620962	0.903482
C	3.120115	-0.950770	0.158786
C	4.182443	-1.844971	0.239752
C	3.278125	-0.564102	2.526457
C	2.913188	2.846880	-0.469342
C	4.197998	2.875564	1.559321
C	4.792529	-2.098690	1.459643
C	4.336321	-1.452698	2.600164
C	4.626727	-2.542379	-1.009038
C	4.004372	3.311343	-1.178557
C	5.300713	3.342185	0.864711
C	5.203868	3.555967	-0.508527
C	-3.470233	-0.267735	-0.226516
C	-1.238236	-1.253052	0.158043
C	-4.208134	0.893655	0.017230
C	-4.125170	-1.379662	-0.758163
C	-6.197320	-0.172424	-0.755848
C	-5.564863	0.946150	-0.243664
C	-5.486804	-1.327691	-1.016325
C	6.339636	4.015469	-1.236480
C	-8.434361	-0.521029	-0.157305
H	0.925134	2.670700	1.469733
H	2.015036	2.087001	2.721675
H	2.653365	-0.736603	-0.795539
H	2.929800	-0.064910	3.421673
H	1.983860	2.652595	-0.990596
H	4.274717	2.701851	2.625109
H	5.619394	-2.790325	1.540693
H	4.812660	-1.646477	3.551271
H	3.932507	3.482004	-2.244077
H	6.231620	3.534216	1.380865
H	0.692998	-1.668728	0.637480
H	-1.744767	0.690546	0.330000
H	-3.715230	1.770406	0.419547
H	-3.594455	-2.288196	-0.987075
H	-6.116087	1.858420	-0.057422
H	-5.976965	-2.192789	-1.442809

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	1.335254
F2	C24	1.339462
F3	C24	1.341700
F4	C36	1.333602
F5	C36	1.334584
F6	C36	1.324419
O7	C32	1.397153
O7	C36	1.340808
O8	C29	1.223727
N9	C14	1.275270
N9	N10	1.344610
N10	C29	1.368604
N10	H47	1.014891
N11	C29	1.357119
N11	C28	1.394103
N11	H48	1.012139
N12	C35	1.154099
C13	H38	1.093620
C13	H37	1.090892
C13	C14	1.501879
C13	C16	1.504947
C14	C15	1.483597
C15	C19	1.393470
C15	C17	1.390199
C16	C21	1.391089
C16	C20	1.393867
C17	C18	1.390932
C17	H39	1.083725
C18	C22	1.387340
C18	C24	1.497746
C19	C23	1.383768
C19	H40	1.082559
C20	C25	1.381808
C20	H41	1.083099
C21	C26	1.384268
C21	H42	1.082574
C22	H43	1.081034
C22	C23	1.387883
C23	H44	1.081228
C25	C27	1.395554
C25	H45	1.081491
C26	H46	1.081609
C26	C27	1.393149
C27	C35	1.425141
C28	C31	1.395698
C28	C30	1.397404
C30	H49	1.083285
C30	C33	1.382583
C31	H50	1.076798
C31	C34	1.386865
C32	C33	1.383308
C32	C34	1.381059
C33	H51	1.082022
C34	H52	1.081915

Solvation input


CPCM Dielectric	-0.05572008Eh
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	-1892.95671697	Eh
Nuclear Repulsion	3580.77866073	Eh
Electronic Energy	-5473.73537769	Eh
One Electron Energy	-9714.78073093	Eh
Two Electron Energy	4241.04535324	Eh
Potential Energy	-3778.70491957	Eh
Kinetic Energy	1885.74820260	Eh
Virial Ratio	2.00382263
Dispersion correction	-0.025620684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.17462	-24.45934	0.71528
y	19.48532	-18.04612	1.43920
z	14.36813	-11.06656	3.30157
μ [Debye]			9.33338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95671697	Eh
Final Single Point Energy	-1892.98233765
CPCM Dielectric	-0.05572008	Eh
Nuclear Repulsion	3580.77866073	Eh
Dispersion correction	-0.025620684	Eh

Report data

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