Metaflumizone_Z_CONF43_gas

Title:	Metaflumizone_Z_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346531
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_CONF43_gas
F	7.644885	-3.507512	0.162691
F	6.357772	-4.294943	1.690601
F	6.822123	-2.190863	1.656674
F	-6.927529	2.375017	-0.784168
F	-8.340635	2.238704	0.836783
F	-7.691728	0.461497	-0.194555
O	-6.339658	1.550770	1.197913
O	-1.367915	-2.682952	0.302092
N	1.293511	-0.582398	-0.326925
N	0.598765	-1.710352	-0.201679
N	-1.276399	-0.402624	0.016660
N	-1.693545	5.623443	-0.314597
C	3.198674	0.814753	-0.577226
C	2.552658	-0.549672	-0.494639
C	3.421951	-1.740338	-0.644686
C	2.190153	1.923521	-0.518042
C	4.542068	-1.911533	0.166221
C	5.358486	-3.019259	0.005382
C	3.143487	-2.691534	-1.623899
C	1.649200	2.446508	-1.686994
C	1.726622	2.397142	0.705686
C	5.068473	-3.967137	-0.969160
C	3.962826	-3.797936	-1.782548
C	6.551551	-3.245805	0.885716
C	0.662325	3.414962	-1.644026
C	0.739657	3.363033	0.766485
C	0.198433	3.873141	-0.412902
C	-2.583184	0.008685	0.275757
C	-0.766134	-1.660876	0.070196
C	-2.843590	1.375322	0.160870
C	-3.617775	-0.845802	0.654797
C	-5.108546	1.031484	0.824763
C	-4.096646	1.889976	0.433187
C	-4.873546	-0.326606	0.927612
C	-0.842031	4.849509	-0.358372
C	-7.300474	1.650220	0.270862
H	3.926106	0.921094	0.234667
H	3.783428	0.873543	-1.499822
H	4.764558	-1.178109	0.929851
H	2.290420	-2.559448	-2.277832
H	1.996648	2.085967	-2.647007
H	2.133120	1.996579	1.625773
H	5.703430	-4.833362	-1.100014
H	3.739064	-4.528712	-2.547281
H	0.245051	3.812242	-2.559117
H	0.379546	3.718932	1.722035
H	1.041121	-2.614528	-0.085452
H	-0.605464	0.327350	-0.177885
H	-2.052465	2.052442	-0.139138
H	-3.451148	-1.906112	0.747271
H	-4.270963	2.954935	0.358359
H	-5.665584	-0.991799	1.243966

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	1.336651
F2	C24	1.336443
F3	C24	1.334349
F4	C36	1.333232
F5	C36	1.322314
F6	C36	1.335199
O7	C36	1.338836
O7	C32	1.387276
O8	C29	1.208534
N9	C14	1.270689
N9	N10	1.330654
N10	C29	1.392592
N10	H47	1.013273
N11	C28	1.394272
N11	C29	1.358836
N11	H48	1.010378
N12	C35	1.151506
C13	C14	1.511890
C13	H38	1.093882
C13	C16	1.499995
C13	H37	1.095279
C14	C15	1.481847
C15	C17	1.393392
C15	C19	1.393260
C16	C20	1.390178
C16	C21	1.391649
C17	H39	1.081917
C17	C18	1.385447
C18	C24	1.499905
C18	C22	1.390076
C19	C23	1.385861
C19	H40	1.082958
C20	H41	1.082744
C20	C25	1.383355
C21	C26	1.382296
C21	H42	1.082706
C22	C23	1.382998
C22	H43	1.081961
C23	H44	1.081166
C25	C27	1.393122
C25	H45	1.081360
C26	H46	1.081397
C26	C27	1.394305
C27	C35	1.427877
C28	C31	1.394345
C28	C30	1.395961
C30	H49	1.083686
C30	C33	1.381729
C31	H50	1.077299
C31	C34	1.385985
C32	C34	1.382104
C32	C33	1.383576
C33	H51	1.081722
C34	H52	1.081613

Total SCF energy

	Value	Units
Total Energy	-1892.93597921	Eh
Nuclear Repulsion	3641.36359631	Eh
Electronic Energy	-5534.29957552	Eh
One Electron Energy	-9836.44030458	Eh
Two Electron Energy	4302.14072906	Eh
Potential Energy	-3778.78384413	Eh
Kinetic Energy	1885.84786492	Eh
Virial Ratio	2.00375858
Dispersion correction	-0.027484357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.13145	-11.87605	3.25540
y	4.80975	-5.81018	-1.00043
z	-9.18120	8.20372	-0.97749
μ [Debye]			9.00599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93597921	Eh
Final Single Point Energy	-1892.96346357
Nuclear Repulsion	3641.36359631	Eh
Dispersion correction	-0.027484357	Eh

Report data

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