Metaflumizone_E_CONF104_gas

Title:	Metaflumizone_E_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346647
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_CONF104_gas
F	-4.482338	-3.894770	1.877821
F	-4.306551	-5.629457	0.617402
F	-5.328064	-3.875730	-0.099732
F	7.381648	1.320188	2.147103
F	7.371045	3.304504	1.333899
F	9.101909	2.048229	1.075903
O	7.339514	1.573540	-0.061982
O	1.161930	2.991743	-1.912622
N	-0.526205	0.058345	-1.203559
N	-0.299850	1.309037	-1.597586
N	1.878301	1.039838	-0.927817
N	-7.274722	2.908565	2.591779
C	-2.893152	0.114088	-1.918125
C	-1.660817	-0.512918	-1.314701
C	-1.731914	-1.907113	-0.831257
C	-3.837453	0.734983	-0.915142
C	-2.933238	-2.452230	-0.389724
C	-2.986188	-3.758358	0.081456
C	-0.586259	-2.704616	-0.804685
C	-5.210694	0.560389	-1.060748
C	-3.368330	1.495403	0.152352
C	-1.841204	-4.538446	0.109200
C	-0.642912	-4.003955	-0.341107
C	-4.279997	-4.294588	0.617868
C	-6.100433	1.123458	-0.164486
C	-4.248536	2.067092	1.053289
C	-5.620380	1.880949	0.900453
C	3.239417	1.253207	-0.719007
C	0.970955	1.871170	-1.503393
C	3.959181	0.196697	-0.158876
C	3.910413	2.432416	-1.038867
C	5.967528	1.480741	-0.240959
C	5.314894	0.305008	0.082463
C	5.271070	2.536647	-0.797768
C	-6.533529	2.451827	1.838613
C	7.781167	2.055699	1.108273
H	-2.614099	0.866508	-2.663749
H	-3.425055	-0.650786	-2.487214
H	-3.832189	-1.849756	-0.387783
H	0.348598	-2.304039	-1.171413
H	-5.593021	-0.031322	-1.883497
H	-2.305507	1.640411	0.298663
H	-1.872120	-5.557700	0.467442
H	0.250367	-4.613519	-0.337269
H	-7.164461	0.972824	-0.283905
H	-3.874042	2.654195	1.880519
H	-1.003138	1.894314	-2.030572
H	1.513127	0.144240	-0.639885
H	3.453979	-0.728335	0.093761
H	3.383335	3.265595	-1.473513
H	5.859774	-0.527621	0.505963
H	5.788911	3.448850	-1.061440

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	1.337265
F2	C24	1.335133
F3	C24	1.337474
F4	C36	1.334076
F5	C36	1.333650
F6	C36	1.321160
O7	C32	1.386719
O7	C36	1.340534
O8	C29	1.208149
N9	N10	1.330686
N9	C14	1.275162
N10	H47	1.012245
N10	C29	1.392771
N11	H48	1.009135
N11	C28	1.393472
N11	C29	1.358557
N12	C35	1.151189
C13	C16	1.511023
C13	H37	1.095428
C13	C14	1.508611
C13	H38	1.091703
C14	C15	1.477346
C15	C17	1.391145
C15	C19	1.396153
C16	C21	1.392070
C16	C20	1.391932
C17	H39	1.082170
C17	C18	1.389527
C18	C22	1.385747
C18	C24	1.499741
C19	C23	1.380723
C19	H40	1.081161
C20	C25	1.382739
C20	H41	1.083149
C21	H42	1.082602
C21	C26	1.383213
C22	H43	1.080820
C22	C23	1.387213
C23	H44	1.081448
C25	H45	1.081253
C25	C27	1.392242
C26	C27	1.392826
C26	H46	1.081316
C27	C35	1.428246
C28	C30	1.395715
C28	C31	1.393944
C30	C33	1.381280
C30	H49	1.083854
C31	C34	1.385778
C31	H50	1.077458
C32	C34	1.382037
C32	C33	1.383069
C33	H51	1.081442
C34	H52	1.081571

Total SCF energy

	Value	Units
Total Energy	-1892.93649931	Eh
Nuclear Repulsion	3564.60489688	Eh
Electronic Energy	-5457.54139619	Eh
One Electron Energy	-9682.38278708	Eh
Two Electron Energy	4224.84139089	Eh
Potential Energy	-3778.77157092	Eh
Kinetic Energy	1885.83507161	Eh
Virial Ratio	2.00376567
Dispersion correction	-0.025159088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.43898	19.43344	-0.00553
y	5.05838	-6.73076	-1.67238
z	-16.92585	15.25321	-1.67264
μ [Debye]			6.01209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93649931	Eh
Final Single Point Energy	-1892.9616584
Nuclear Repulsion	3564.60489688	Eh
Dispersion correction	-0.025159088	Eh

Report data

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