Metaflumizone_Z_CONF46_gas

Title:	Metaflumizone_Z_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346528
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_CONF46_gas
F	4.693332	-4.161382	0.686151
F	6.025312	-2.605195	1.335961
F	6.360206	-3.590663	-0.548886
F	-9.783226	0.067962	0.201409
F	-8.241260	-0.161445	1.688194
F	-8.438489	-1.613746	0.124026
O	-7.750959	0.437165	-0.398119
O	-1.748771	-1.806025	-1.853578
N	0.352394	-0.046651	0.266933
N	-0.065681	-0.849770	-0.716094
N	-2.232256	-0.226870	-0.256660
N	6.352096	5.751409	-0.673466
C	2.004411	0.967002	1.658693
C	1.594257	0.072638	0.521669
C	2.680189	-0.573121	-0.259598
C	2.955140	2.036365	1.187497
C	3.505852	-1.525557	0.321520
C	4.546111	-2.092848	-0.406244
C	2.909985	-0.187255	-1.580053
C	2.494831	3.066885	0.371929
C	4.305213	1.988967	1.511408
C	4.768887	-1.704371	-1.717846
C	3.948301	-0.749436	-2.300089
C	5.413655	-3.118652	0.262071
C	3.360649	4.030927	-0.108088
C	5.184219	2.946898	1.038063
C	4.713761	3.972555	0.223425
C	-3.620699	-0.124887	-0.331381
C	-1.412096	-1.018182	-1.000962
C	-4.419922	-0.881457	-1.188888
C	-4.231641	0.807010	0.509370
C	-6.381377	0.220702	-0.345608
C	-5.793851	-0.702293	-1.189872
C	-5.602509	0.981135	0.507508
C	5.618507	4.959668	-0.272769
C	-8.531545	-0.310778	0.394191
H	1.107464	1.406493	2.098219
H	2.484140	0.372154	2.441946
H	3.329349	-1.829485	1.346657
H	2.283014	0.568903	-2.035524
H	1.445186	3.113522	0.107560
H	4.679447	1.189963	2.138904
H	5.577119	-2.133841	-2.292382
H	4.126342	-0.440140	-3.320702
H	2.995508	4.829943	-0.738779
H	6.233378	2.901022	1.295690
H	0.569160	-1.458002	-1.219586
H	-1.770431	0.359154	0.422409
H	-3.980369	-1.605184	-1.854461
H	-3.628278	1.410010	1.177828
H	-6.403858	-1.282994	-1.868529
H	-6.057739	1.716059	1.157198

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	1.336411
F2	C24	1.338283
F3	C24	1.332818
F4	C36	1.321860
F5	C36	1.334545
F6	C36	1.333932
O7	C32	1.387576
O7	C36	1.340331
O8	C29	1.208719
N9	C14	1.273320
N9	N10	1.336461
N10	C29	1.386487
N10	H47	1.013150
N11	C29	1.361184
N11	C28	1.394187
N11	H48	1.008881
N12	C35	1.151332
C13	H37	1.091260
C13	C14	1.503641
C13	C16	1.506469
C13	H38	1.094289
C14	C15	1.485473
C15	C19	1.394740
C15	C17	1.388003
C16	C21	1.389195
C16	C20	1.392482
C17	H39	1.083712
C17	C18	1.390539
C18	C22	1.385945
C18	C24	1.500517
C19	H40	1.082738
C19	C23	1.382968
C20	C25	1.381823
C20	H41	1.083430
C21	C26	1.383596
C21	H42	1.082686
C22	H43	1.080636
C22	C23	1.387180
C23	H44	1.081209
C25	C27	1.394353
C25	H45	1.081446
C26	H46	1.081301
C26	C27	1.391739
C27	C35	1.427994
C28	C30	1.395161
C28	C31	1.395903
C30	H49	1.077021
C30	C33	1.385562
C31	H50	1.083740
C31	C34	1.381884
C32	C34	1.383004
C32	C33	1.381987
C33	H51	1.081618
C34	H52	1.081409

Total SCF energy

	Value	Units
Total Energy	-1892.93735380	Eh
Nuclear Repulsion	3548.46015797	Eh
Electronic Energy	-5441.39751177	Eh
One Electron Energy	-9650.21962375	Eh
Two Electron Energy	4208.82211198	Eh
Potential Energy	-3778.78152303	Eh
Kinetic Energy	1885.84416923	Eh
Virial Ratio	2.00376128
Dispersion correction	-0.025613647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.04833	-20.19993	0.84840
y	20.11631	-20.16169	-0.04538
z	-4.03280	4.67472	0.64193
μ [Debye]			2.70664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9373538	Eh
Final Single Point Energy	-1892.96296745
Nuclear Repulsion	3548.46015797	Eh
Dispersion correction	-0.025613647	Eh

Report data

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