Metaflumizone_E_CONF59_gas

Title:	Metaflumizone_E_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346637
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_CONF59_gas
F	0.336718	-4.038214	0.217208
F	-0.932713	-5.717509	-0.239906
F	-1.049648	-4.777600	1.687312
F	8.761709	0.598767	0.378171
F	7.500694	1.600855	-1.053983
F	7.262246	-0.500130	-0.710443
O	6.703644	0.918803	0.909161
O	0.788831	3.247698	-0.849909
N	-1.203392	0.420750	-0.781811
N	-0.821568	1.682591	-0.949216
N	1.256187	1.103920	-0.160545
N	-8.249630	3.633087	2.129672
C	-3.379308	0.842807	-1.851406
C	-2.349942	-0.002798	-1.150685
C	-2.665208	-1.414775	-0.854235
C	-4.430301	1.444385	-0.946572
C	-1.665689	-2.290853	-0.423050
C	-1.957637	-3.607078	-0.124803
C	-3.963821	-1.901719	-0.971745
C	-4.221085	1.614919	0.417438
C	-5.642907	1.856686	-1.495197
C	-3.260525	-4.083597	-0.249024
C	-4.255309	-3.225122	-0.673415
C	-0.892878	-4.535052	0.381420
C	-5.198599	2.180877	1.218150
C	-6.625031	2.424367	-0.707369
C	-6.405980	2.588130	0.659358
C	2.624310	1.135018	0.105937
C	0.473459	2.098103	-0.653063
C	3.213083	-0.068287	0.496950
C	3.419227	2.275335	0.001705
C	5.348747	0.986436	0.621323
C	4.568138	-0.147680	0.752358
C	4.778496	2.191378	0.257382
C	-7.422332	3.167840	1.478042
C	7.535516	0.658899	-0.109480
H	-2.893339	1.643318	-2.419296
H	-3.868161	0.236276	-2.616778
H	-0.654380	-1.923754	-0.333093
H	-4.773155	-1.252303	-1.277448
H	-3.293077	1.295173	0.874043
H	-5.823106	1.730129	-2.555949
H	-3.498972	-5.113330	-0.018810
H	-5.271243	-3.583019	-0.768547
H	-5.026832	2.303883	2.278607
H	-7.563004	2.738371	-1.144281
H	-1.433621	2.405477	-1.305045
H	0.801532	0.209181	-0.061650
H	2.607637	-0.962166	0.594676
H	2.990633	3.222326	-0.281608
H	5.009900	-1.086619	1.056680
H	5.390161	3.079937	0.178968

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	1.336308
F2	C24	1.336352
F3	C24	1.337445
F4	C36	1.320973
F5	C36	1.334384
F6	C36	1.333860
O7	C36	1.340593
O7	C32	1.386784
O8	C29	1.208212
N9	N10	1.328931
N9	C14	1.276729
N10	C29	1.391924
N10	H47	1.011824
N11	C29	1.357806
N11	C28	1.394181
N11	H48	1.008489
N12	C35	1.151303
C13	C16	1.511690
C13	C14	1.505208
C13	H38	1.092086
C13	H37	1.095209
C14	C15	1.476805
C15	C19	1.391876
C15	C17	1.397309
C16	C20	1.390459
C16	C21	1.393339
C17	C18	1.380809
C17	H39	1.079629
C18	C22	1.392845
C18	C24	1.500370
C19	H40	1.081766
C19	C23	1.387574
C20	C25	1.384551
C20	H41	1.082555
C21	C26	1.381124
C21	H42	1.083367
C22	C23	1.380827
C22	H43	1.081760
C23	H44	1.081324
C25	C27	1.391356
C25	H45	1.081297
C26	H46	1.081334
C26	C27	1.393824
C27	C35	1.428033
C28	C31	1.393944
C28	C30	1.395524
C30	C33	1.381199
C30	H49	1.084036
C31	C34	1.385652
C31	H50	1.077382
C32	C34	1.381855
C32	C33	1.383018
C33	H51	1.081375
C34	H52	1.081582

Total SCF energy

	Value	Units
Total Energy	-1892.93678044	Eh
Nuclear Repulsion	3583.67066981	Eh
Electronic Energy	-5476.60745025	Eh
One Electron Energy	-9720.58061550	Eh
Two Electron Energy	4243.97316525	Eh
Potential Energy	-3778.77630985	Eh
Kinetic Energy	1885.83952940	Eh
Virial Ratio	2.00376344
Dispersion correction	-0.024952394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.68721	44.08643	-1.60077
y	17.11655	-18.18254	-1.06599
z	-6.74411	5.29315	-1.45096
μ [Debye]			6.12362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93678044	Eh
Final Single Point Energy	-1892.96173284
Nuclear Repulsion	3583.67066981	Eh
Dispersion correction	-0.024952394	Eh

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