Metaflumizone_E_CONF62_gas

Title:	Metaflumizone_E_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346635
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_CONF62_gas
F	0.557082	-4.435526	-0.381305
F	-0.684334	-6.146833	-0.784636
F	-0.426604	-5.451643	1.236068
F	7.095404	-0.073286	0.279036
F	7.130233	1.864485	1.193225
F	8.399028	1.455136	-0.497797
O	6.289349	1.662977	-0.857209
O	0.157187	2.922264	1.233912
N	-1.496133	-0.047883	0.602926
N	-1.265215	1.190381	1.028493
N	0.899815	0.956418	0.299196
N	-6.706456	5.375739	-1.901200
C	-3.815072	0.075681	1.396268
C	-2.640253	-0.597429	0.734786
C	-2.762973	-1.985769	0.251942
C	-4.399962	1.252819	0.652123
C	-1.665529	-2.842035	0.291181
C	-1.766621	-4.144858	-0.170163
C	-3.966603	-2.465773	-0.261491
C	-5.014648	2.279931	1.364338
C	-4.377068	1.322632	-0.737615
C	-2.967672	-4.611213	-0.689094
C	-4.062511	-3.763251	-0.735791
C	-0.577924	-5.050981	-0.031399
C	-5.607055	3.344803	0.712130
C	-4.964634	2.384528	-1.402123
C	-5.587034	3.399207	-0.679503
C	2.247044	1.202913	0.040535
C	-0.015125	1.783986	0.867701
C	2.958523	0.183278	-0.593705
C	2.911171	2.382280	0.374649
C	4.952093	1.491897	-0.529348
C	4.302799	0.321522	-0.879211
C	4.261073	2.515970	0.089724
C	-6.202630	4.494258	-1.358558
C	7.204979	1.231664	0.021890
H	-4.603044	-0.659357	1.572439
H	-3.507982	0.398543	2.398217
H	-0.735993	-2.478421	0.708450
H	-4.835565	-1.820716	-0.315027
H	-5.034721	2.245957	2.446961
H	-3.889308	0.546130	-1.314103
H	-3.059885	-5.624890	-1.052697
H	-4.998636	-4.118067	-1.144863
H	-6.081865	4.135510	1.276474
H	-4.940014	2.430856	-2.482203
H	-1.998368	1.809588	1.351929
H	0.549083	0.048748	0.031482
H	2.456344	-0.736421	-0.870487
H	2.387307	3.192495	0.854217
H	4.834150	-0.474110	-1.382934
H	4.770148	3.435591	0.344965

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	1.337706
F2	C24	1.334009
F3	C24	1.337872
F4	C36	1.334551
F5	C36	1.333445
F6	C36	1.321275
O7	C36	1.340606
O7	C32	1.387449
O8	C29	1.208089
N9	N10	1.329559
N9	C14	1.276087
N10	C29	1.393178
N10	H47	1.012690
N11	H48	1.009232
N11	C28	1.393805
N11	C29	1.358375
N12	C35	1.151221
C13	H38	1.096561
C13	H37	1.091887
C13	C14	1.506929
C13	C16	1.510464
C14	C15	1.475021
C15	C17	1.392521
C15	C19	1.393823
C16	C20	1.392856
C16	C21	1.391679
C17	C18	1.385787
C17	H39	1.081834
C18	C22	1.388992
C18	C24	1.501105
C19	C23	1.384777
C19	H40	1.083540
C20	H41	1.083342
C20	C25	1.382127
C21	H42	1.083145
C21	C26	1.383628
C22	H43	1.080857
C22	C23	1.385602
C23	H44	1.081464
C25	H45	1.081271
C25	C27	1.392840
C26	H46	1.081353
C26	C27	1.392528
C27	C35	1.428009
C28	C31	1.394132
C28	C30	1.395750
C30	C33	1.381196
C30	H49	1.083807
C31	H50	1.077436
C31	C34	1.386106
C32	C34	1.381841
C32	C33	1.383389
C33	H51	1.081250
C34	H52	1.081669

Total SCF energy

	Value	Units
Total Energy	-1892.93772098	Eh
Nuclear Repulsion	3588.02449155	Eh
Electronic Energy	-5480.96221253	Eh
One Electron Energy	-9729.47007121	Eh
Two Electron Energy	4248.50785869	Eh
Potential Energy	-3778.76604577	Eh
Kinetic Energy	1885.82832479	Eh
Virial Ratio	2.00376991
Dispersion correction	-0.024975264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.21262	45.04930	-2.16331
y	14.36994	-16.27947	-1.90953
z	1.05827	-0.47657	0.58170
μ [Debye]			7.48196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93772098	Eh
Final Single Point Energy	-1892.96269625
Nuclear Repulsion	3588.02449155	Eh
Dispersion correction	-0.024975264	Eh

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