Metaflumizone_Z_CONF49_gas

Title:	Metaflumizone_Z_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346527
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_CONF49_gas
F	6.856893	-2.886620	-0.184721
F	5.394472	-3.555064	1.245122
F	6.289820	-1.613359	1.457319
F	-8.350235	0.281051	1.745815
F	-8.364435	-1.467728	0.506054
F	-9.844195	0.072159	0.210901
O	-7.827279	0.488943	-0.407706
O	-1.899316	-1.906009	-1.908786
N	0.270837	-0.130521	0.122212
N	-0.174831	-0.958815	-0.826234
N	-2.314336	-0.232971	-0.389451
N	6.514797	5.496819	-0.666042
C	1.897019	0.898032	1.514700
C	1.512523	-0.030818	0.392583
C	2.616868	-0.711214	-0.326546
C	2.911596	1.917778	1.068782
C	3.631554	-1.337997	0.387120
C	4.728198	-1.883296	-0.266581
C	2.717767	-0.644924	-1.717080
C	2.541064	2.916872	0.172879
C	4.230222	1.861335	1.503021
C	4.810543	-1.827476	-1.649467
C	3.799474	-1.209079	-2.369223
C	5.824055	-2.492305	0.558598
C	3.462286	3.843353	-0.276192
C	5.164448	2.781394	1.061252
C	4.782200	3.777647	0.167917
C	-3.702034	-0.105859	-0.436470
C	-1.530037	-1.091208	-1.095819
C	-4.533979	-0.876899	-1.248790
C	-4.276213	0.864434	0.386246
C	-6.456527	0.276428	-0.383484
C	-5.904513	-0.680770	-1.213402
C	-5.644604	1.058944	0.417205
C	5.740373	4.730440	-0.293522
C	-8.574814	-0.151603	0.502137
H	0.991200	1.385617	1.878039
H	2.297673	0.324760	2.356215
H	3.567710	-1.392164	1.466972
H	1.963471	-0.122726	-2.292248
H	1.517613	2.969386	-0.178442
H	4.538511	1.086295	2.193506
H	5.658021	-2.247067	-2.172428
H	3.868005	-1.150008	-3.446692
H	3.166080	4.619071	-0.968894
H	6.188290	2.727630	1.404857
H	0.424179	-1.647575	-1.265681
H	-1.825515	0.363181	0.261503
H	-4.122997	-1.627637	-1.902572
H	-3.645711	1.481391	1.015763
H	-6.544018	-1.276430	-1.850898
H	-6.069211	1.824207	1.052235

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	1.332202
F2	C24	1.336156
F3	C24	1.340590
F4	C36	1.335799
F5	C36	1.332839
F6	C36	1.321445
O7	C32	1.387339
O7	C36	1.340493
O8	C29	1.208794
N9	C14	1.274686
N9	N10	1.335755
N10	C29	1.388088
N10	H47	1.013073
N11	C29	1.360386
N11	C28	1.394301
N11	H48	1.009002
N12	C35	1.151451
C13	C14	1.506568
C13	H37	1.090991
C13	C16	1.506018
C13	H38	1.094217
C14	C15	1.483126
C15	C19	1.395765
C15	C17	1.389879
C16	C21	1.389433
C16	C20	1.392166
C17	H39	1.083093
C17	C18	1.388274
C18	C22	1.386460
C18	C24	1.500905
C19	H40	1.082807
C19	C23	1.383348
C20	C25	1.381550
C20	H41	1.083345
C21	C26	1.383635
C21	H42	1.082820
C22	H43	1.080631
C22	C23	1.386623
C23	H44	1.081261
C25	C27	1.394175
C25	H45	1.081348
C26	H46	1.081299
C26	C27	1.391647
C27	C35	1.427878
C28	C30	1.395170
C28	C31	1.395712
C30	H49	1.077007
C30	C33	1.384948
C31	C34	1.382493
C31	H50	1.083725
C32	C34	1.382987
C32	C33	1.381923
C33	H51	1.081748
C34	H52	1.081287

Total SCF energy

	Value	Units
Total Energy	-1892.93635980	Eh
Nuclear Repulsion	3556.36158690	Eh
Electronic Energy	-5449.29794670	Eh
One Electron Energy	-9665.97629745	Eh
Two Electron Energy	4216.67835075	Eh
Potential Energy	-3778.77902435	Eh
Kinetic Energy	1885.84266454	Eh
Virial Ratio	2.00376155
Dispersion correction	-0.025683737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.51337	-17.86873	0.64463
y	15.14382	-15.47627	-0.33244
z	-6.81854	7.26135	0.44281
μ [Debye]			2.15999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9363598	Eh
Final Single Point Energy	-1892.96204354
Nuclear Repulsion	3556.3615869	Eh
Dispersion correction	-0.025683737	Eh

Report data

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