flupoxam_CONF1_gas

Title:	flupoxam_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371989
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF1_gas
Cl	1.165455	-4.912713	-0.684760
F	4.724860	0.561536	0.850021
F	3.649360	1.977423	-0.411963
F	3.006907	0.925277	2.859622
F	1.652188	2.042560	1.608323
F	3.611162	2.824671	2.061258
O	2.356082	-0.997789	0.976045
O	-6.290309	0.250196	1.480085
N	-2.519652	-0.371027	-0.039112
N	-3.721337	-0.500030	0.522336
N	-3.348220	1.629791	-0.052096
N	-5.801987	2.396583	0.918150
C	-1.649657	-1.478033	-0.151645
C	0.561235	-2.399648	0.103592
C	-0.338418	-1.358661	0.280727
C	1.995678	-2.282478	0.561026
C	-2.306150	0.918719	-0.401178
C	-2.113680	-2.660915	-0.701456
C	0.087001	-3.577011	-0.467694
C	2.639698	-0.086389	-0.043789
C	-1.130929	1.416562	-1.119780
C	-1.236844	-3.720163	-0.851000
C	3.496980	1.024277	0.537083
C	-4.185797	0.723559	0.499976
C	-0.551468	2.619208	-0.726564
C	-0.612202	0.731558	-2.217410
C	2.931827	1.712811	1.798955
C	0.546820	3.118975	-1.407487
C	0.477631	1.241646	-2.903516
C	1.063207	2.432553	-2.496595
C	-5.537898	1.076965	1.023313
H	-0.018564	-0.449197	0.771274
H	2.155329	-2.940165	1.419220
H	2.664910	-2.638754	-0.233755
H	-3.147324	-2.753113	-1.004547
H	3.213493	-0.548494	-0.860151
H	1.739674	0.349434	-0.492660
H	-1.578286	-4.654289	-1.274284
H	-0.962188	3.156011	0.117912
H	-1.069627	-0.191008	-2.550508
H	1.000027	4.047032	-1.086947
H	0.866545	0.709056	-3.761148
H	1.918774	2.825817	-3.028796
H	-5.138966	3.023587	0.497863
H	-6.692337	2.747771	1.220795

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.730399
F2	C23	1.348981
F3	C23	1.353660
F4	C27	1.323201
F5	C27	1.335122
F6	C27	1.329109
O7	C20	1.396835
O7	C16	1.397339
O8	C31	1.207605
N9	C13	1.412451
N9	N10	1.332634
N9	C17	1.356510
N10	C24	1.308966
N11	C24	1.351878
N11	C17	1.308966
N12	C31	1.349887
N12	H45	1.003818
N12	H44	1.004675
C13	C15	1.385837
C13	C18	1.384492
C14	C19	1.391923
C14	C16	1.510166
C14	C15	1.387230
C15	H32	1.081697
C16	H33	1.092949
C16	H34	1.098399
C17	C21	1.464712
C18	H35	1.081103
C18	C22	1.383189
C19	C22	1.385634
C20	H37	1.096116
C20	H36	1.099649
C20	C23	1.518527
C21	C25	1.391672
C21	C26	1.393951
C22	H38	1.080899
C23	C27	1.544603
C24	C31	1.492298
C25	H39	1.081660
C25	C28	1.385518
C26	H40	1.082275
C26	C29	1.385160
C28	H41	1.081403
C28	C30	1.387079
C29	C30	1.388072
C29	H42	1.081868
C30	H43	1.081614

Total SCF energy

	Value	Units
Total Energy	-2061.54166760	Eh
Nuclear Repulsion	3427.38747026	Eh
Electronic Energy	-5488.92913787	Eh
One Electron Energy	-9651.53000378	Eh
Two Electron Energy	4162.60086592	Eh
Potential Energy	-4116.46275034	Eh
Kinetic Energy	2054.92108273	Eh
Virial Ratio	2.00322182
Dispersion correction	-0.027177279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.91998	23.16469	1.24471
y	1.20315	-0.86857	0.33458
z	-15.93173	14.26031	-1.67142
μ [Debye]			5.36488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5416676	Eh
Final Single Point Energy	-2061.56884488
Nuclear Repulsion	3427.38747026	Eh
Dispersion correction	-0.027177279	Eh

Report data

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