Metaflumizone_E_CONF77_gas

Title:	Metaflumizone_E_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346628
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_CONF77_gas
F	0.313074	-3.905512	-1.225778
F	-1.352439	-4.240486	-2.542607
F	-0.711573	-5.798292	-1.206281
F	7.126632	0.059034	0.712145
F	7.076414	2.152187	1.167562
F	8.351026	1.427929	-0.412988
O	6.233613	1.459370	-0.770526
O	0.107100	2.999833	1.138279
N	-1.496551	-0.055648	1.055901
N	-1.288897	1.238704	1.267094
N	0.892115	0.896381	0.639589
N	-6.124297	4.859641	-2.699105
C	-3.836639	0.145967	1.759319
C	-2.629027	-0.607898	1.258583
C	-2.697924	-2.051063	0.952293
C	-4.330214	1.186843	0.780805
C	-1.829619	-2.594299	0.006060
C	-1.828179	-3.952619	-0.262926
C	-3.581212	-2.907167	1.606928
C	-4.668403	2.464622	1.215134
C	-4.468632	0.877437	-0.570149
C	-2.707524	-4.797365	0.401777
C	-3.582346	-4.265279	1.334151
C	-0.892036	-4.480981	-1.310070
C	-5.133412	3.418645	0.326212
C	-4.933302	1.820171	-1.466406
C	-5.267481	3.098188	-1.021014
C	2.227653	1.111584	0.306614
C	-0.043040	1.808042	1.010866
C	2.862377	2.351534	0.360787
C	2.955272	-0.005079	-0.107742
C	4.908897	1.334685	-0.379730
C	4.201242	2.452964	0.018066
C	4.289213	0.100218	-0.449191
C	-5.740647	4.075357	-1.948490
C	7.173701	1.276368	0.166518
H	-4.654721	-0.544788	1.965870
H	-3.601951	0.622876	2.717253
H	-1.156160	-1.932631	-0.521283
H	-4.260070	-2.528508	2.359681
H	-4.567963	2.722880	2.262782
H	-4.208699	-0.110399	-0.929655
H	-2.716931	-5.859605	0.202531
H	-4.265597	-4.916855	1.861229
H	-5.387186	4.410516	0.673780
H	-5.036067	1.571990	-2.513796
H	-2.036951	1.900025	1.435179
H	0.564477	-0.056786	0.588875
H	2.324322	3.233124	0.667604
H	2.473569	-0.974261	-0.166719
H	4.688098	3.418178	0.052264
H	4.835652	-0.772124	-0.780018

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	1.338118
F2	C24	1.337519
F3	C24	1.333659
F4	C36	1.334851
F5	C36	1.333646
F6	C36	1.320944
O7	C36	1.339891
O7	C32	1.386773
O8	C29	1.207949
N9	N10	1.327806
N9	C14	1.276151
N10	C29	1.393542
N10	H47	1.012513
N11	C28	1.393143
N11	H48	1.009181
N11	C29	1.357751
N12	C35	1.151395
C13	H38	1.095517
C13	C14	1.509098
C13	H37	1.090442
C13	C16	1.511466
C14	C15	1.476918
C15	C17	1.394423
C15	C19	1.393434
C16	C20	1.391306
C16	C21	1.392827
C17	C18	1.384698
C17	H39	1.081408
C18	C22	1.388767
C18	C24	1.500680
C19	C23	1.385235
C19	H40	1.082066
C20	C25	1.384404
C20	H41	1.083675
C21	C26	1.381283
C21	H42	1.082880
C22	H43	1.080806
C22	C23	1.384829
C23	H44	1.081293
C25	H45	1.081209
C25	C27	1.391289
C26	H46	1.081286
C26	C27	1.394051
C27	C35	1.427921
C28	C30	1.394018
C28	C31	1.395728
C30	H49	1.077423
C30	C33	1.385751
C31	C34	1.380968
C31	H50	1.083896
C32	C33	1.381870
C32	C34	1.383019
C33	H51	1.081590
C34	H52	1.081214

Total SCF energy

	Value	Units
Total Energy	-1892.93650834	Eh
Nuclear Repulsion	3619.49954388	Eh
Electronic Energy	-5512.43605222	Eh
One Electron Energy	-9792.52635001	Eh
Two Electron Energy	4280.09029779	Eh
Potential Energy	-3778.78950072	Eh
Kinetic Energy	1885.85299238	Eh
Virial Ratio	2.00375613
Dispersion correction	-0.025190518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.60298	42.45114	-2.15184
y	9.91275	-11.98719	-2.07444
z	12.50734	-10.66194	1.84540
μ [Debye]			8.92862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93650834	Eh
Final Single Point Energy	-1892.96169886
Nuclear Repulsion	3619.49954388	Eh
Dispersion correction	-0.025190518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License