Metaflumizone_E_CONF114_water

Title:	Metaflumizone_E_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346566
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_CONF114_water
F	-1.555956	-5.005072	0.150236
F	-1.662159	-3.570973	1.749536
F	-0.026361	-3.508156	0.361779
F	7.565942	1.228033	1.679905
F	8.975946	0.045929	0.557643
F	7.261982	-0.882725	1.468581
O	7.050900	0.417136	-0.328680
O	1.337668	3.729461	-0.509092
N	-0.966096	1.172755	-0.811987
N	-0.472658	2.409361	-0.713913
N	1.585590	1.446268	-0.428507
N	-9.004475	0.669756	2.321010
C	-3.287653	1.937217	-1.266927
C	-2.195902	0.925763	-1.042021
C	-2.538478	-0.511601	-1.109460
C	-4.537284	1.642849	-0.479597
C	-1.830094	-1.430578	-0.341777
C	-2.122297	-2.784930	-0.417198
C	-3.552742	-0.973984	-1.947286
C	-4.463150	1.279356	0.863795
C	-5.787341	1.756867	-1.081105
C	-3.128923	-3.242168	-1.257447
C	-3.838417	-2.327414	-2.021324
C	-1.346260	-3.721892	0.454074
C	-5.610343	1.028629	1.592695
C	-6.945279	1.514099	-0.364780
C	-6.856116	1.145733	0.976302
C	2.964730	1.269410	-0.358091
C	0.878662	2.597098	-0.545344
C	3.900111	2.300246	-0.262882
C	3.420200	-0.051817	-0.397834
C	5.681582	0.693031	-0.278100
C	5.255369	2.005323	-0.225071
C	4.770169	-0.344779	-0.358079
C	-8.044409	0.886257	1.718382
C	7.689904	0.207886	0.829586
H	-2.958680	2.945850	-1.007798
H	-3.525342	1.973209	-2.333778
H	-1.053852	-1.073539	0.323186
H	-4.113983	-0.284186	-2.564004
H	-3.499986	1.187185	1.350990
H	-5.857103	2.034344	-2.125247
H	-3.371309	-4.293517	-1.326151
H	-4.619817	-2.674915	-2.682951
H	-5.544761	0.742246	2.633556
H	-7.911778	1.604142	-0.841897
H	-1.037226	3.243754	-0.827462
H	1.036107	0.597827	-0.494548
H	3.596474	3.332798	-0.220283
H	2.706364	-0.863526	-0.470885
H	5.972147	2.814292	-0.172299
H	5.099942	-1.373770	-0.412334

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	1.335231
F2	C24	1.341935
F3	C24	1.340274
F4	C36	1.333832
F5	C36	1.324420
F6	C36	1.334490
O7	C32	1.397751
O7	C36	1.339288
O8	C29	1.222394
N9	N10	1.335026
N9	C14	1.275282
N10	C29	1.374673
N10	H47	1.013825
N11	C28	1.392216
N11	C29	1.355658
N11	H48	1.012988
N12	C35	1.154019
C13	C14	1.505172
C13	C16	1.506027
C13	H38	1.093601
C13	H37	1.092113
C14	C15	1.479162
C15	C17	1.391281
C15	C19	1.394447
C16	C20	1.393673
C16	C21	1.391925
C17	C18	1.387566
C17	H39	1.082684
C18	C22	1.388662
C18	C24	1.496411
C19	C23	1.385231
C19	H40	1.082199
C20	C25	1.382104
C20	H41	1.083300
C21	H42	1.082632
C21	C26	1.383068
C22	H43	1.081113
C22	C23	1.386962
C23	H44	1.081246
C25	C27	1.394849
C25	H45	1.081530
C26	C27	1.393608
C26	H46	1.081605
C27	C35	1.424799
C28	C30	1.395215
C28	C31	1.398096
C30	C33	1.387492
C30	H49	1.077114
C31	C34	1.381964
C31	H50	1.083407
C32	C33	1.380790
C32	C34	1.383517
C33	H51	1.082121
C34	H52	1.081904

Solvation input


CPCM Dielectric	-0.05751233Eh
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	-1892.95633120	Eh
Nuclear Repulsion	3601.14993530	Eh
Electronic Energy	-5494.10626650	Eh
One Electron Energy	-9755.27904582	Eh
Two Electron Energy	4261.17277932	Eh
Potential Energy	-3778.71136240	Eh
Kinetic Energy	1885.75503119	Eh
Virial Ratio	2.00381879
Dispersion correction	-0.025360970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.44591	40.63853	-1.80738
y	20.15705	-19.98945	0.16760
z	-16.13212	13.31025	-2.82187
μ [Debye]			8.52836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9563312	Eh
Final Single Point Energy	-1892.98169217
CPCM Dielectric	-0.05751233	Eh
Nuclear Repulsion	3601.1499353	Eh
Dispersion correction	-0.025360970	Eh

Report data

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