fluindapyr_CONF1_gas

Title:	fluindapyr_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422623
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF1_gas
F	4.811272	-1.890940	-0.314121
F	-1.964422	1.597658	-1.860734
F	-1.835569	2.344989	0.180285
O	-1.637893	-2.548352	0.098811
N	-0.538953	-0.554572	0.070702
N	-5.126123	-0.428713	0.274230
N	-4.721932	0.761545	-0.140433
C	4.000757	0.980052	0.042725
C	2.945264	2.109900	-0.046060
C	1.578812	1.514822	0.336133
C	3.130716	-0.253688	-0.053768
C	1.780828	0.042530	0.071820
C	5.001337	1.100494	-1.107672
C	4.756021	1.004270	1.375973
C	1.184180	1.791142	1.789117
C	0.803437	-0.952852	-0.008952
C	3.509517	-1.570973	-0.219920
C	1.215583	-2.272752	-0.192613
C	2.566305	-2.573966	-0.290934
C	-1.651267	-1.334265	0.074429
C	-2.954714	-0.625957	0.067667
C	-3.415150	0.669786	-0.270404
C	-4.111110	-1.292758	0.405893
C	-2.710291	1.877385	-0.764521
C	-6.525822	-0.673096	0.526709
H	2.898271	2.470345	-1.076144
H	3.212396	2.967451	0.575531
H	0.806498	1.937252	-0.315084
H	5.785913	0.347831	-1.051659
H	4.505259	1.000641	-2.073942
H	5.482955	2.080185	-1.080278
H	4.079558	0.947807	2.228565
H	5.449920	0.166593	1.449235
H	5.336116	1.924721	1.469670
H	1.942865	1.426375	2.481155
H	0.244454	1.309523	2.061870
H	1.062357	2.861958	1.956179
H	0.495626	-3.070485	-0.256081
H	2.880727	-3.599962	-0.428737
H	-0.679198	0.437824	0.143596
H	-4.249052	-2.313851	0.721484
H	-3.414945	2.677185	-0.999469
H	-6.884972	-1.503442	-0.078606
H	-6.696639	-0.896918	1.578474
H	-7.075419	0.223846	0.260719

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	C17	1.343808
F2	C24	1.355083
F3	C24	1.369836
O4	C20	1.214405
N5	C20	1.358373
N5	C16	1.402492
N5	H40	1.004904
N6	N7	1.323643
N6	C25	1.443131
N6	C23	1.339463
N7	C22	1.316431
C8	C11	1.512745
C8	C9	1.548711
C8	C13	1.529405
C8	C14	1.532501
C9	H27	1.092304
C9	H26	1.092338
C9	C10	1.538629
C10	C15	1.530768
C10	C12	1.509409
C10	H28	1.094988
C11	C12	1.387701
C11	C17	1.380701
C12	C16	1.397356
C13	H30	1.090753
C13	H31	1.092017
C13	H29	1.088668
C14	H34	1.092025
C14	H32	1.089818
C14	H33	1.090214
C15	H37	1.090595
C15	H35	1.089759
C15	H36	1.090613
C16	C18	1.394895
C17	C19	1.378654
C18	C19	1.387388
C18	H38	1.076450
C19	H39	1.081905
C20	C21	1.483482
C21	C23	1.377052
C21	C22	1.416066
C22	C24	1.482995
C23	H41	1.077616
C24	H42	1.091521
C25	H44	1.088799
C25	H43	1.088517
C25	H45	1.085040

Total SCF energy

	Value	Units
Total Energy	-1237.12577363	Eh
Nuclear Repulsion	2291.59214839	Eh
Electronic Energy	-3528.71792202	Eh
One Electron Energy	-6246.75065748	Eh
Two Electron Energy	2718.03273546	Eh
Potential Energy	-2469.29497019	Eh
Kinetic Energy	1232.16919656	Eh
Virial Ratio	2.00402264
Dispersion correction	-0.023703209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39902	-15.29312	-1.89410
y	8.70206	-7.98724	0.71483
z	9.17602	-8.69515	0.48088
μ [Debye]			5.28904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.12577363	Eh
Final Single Point Energy	-1237.14947684
Nuclear Repulsion	2291.59214839	Eh
Dispersion correction	-0.023703209	Eh

Report data

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