flupoxam_CONF68_gas

Title:	flupoxam_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371918
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_CONF68_gas
Cl	1.823581	-3.497362	1.336382
F	4.956948	-0.024180	-1.182797
F	3.797852	1.792430	-0.842095
F	4.125232	-1.028681	1.205245
F	2.804038	0.654418	1.483582
F	4.940181	0.950028	1.394638
O	2.657787	-1.539021	-1.115523
O	-6.831304	-0.423322	0.205607
N	-2.750821	-0.039011	-0.009098
N	-3.999290	-0.455404	0.201671
N	-3.998339	1.542889	-0.804167
N	-6.753402	1.584006	-0.855464
C	-1.661112	-0.880489	0.305744
C	0.396881	-1.949157	-0.364461
C	-0.696193	-1.144655	-0.653037
C	1.451378	-2.197001	-1.409655
C	-2.755851	1.179763	-0.605323
C	-1.570843	-1.446641	1.565599
C	0.489815	-2.490895	0.916797
C	2.602654	-0.156698	-1.279878
C	-1.567360	1.970374	-0.931013
C	-0.491112	-2.257582	1.867987
C	3.827758	0.453320	-0.627683
C	-4.718413	0.519929	-0.292034
C	-1.521275	2.659266	-2.140097
C	-0.501832	2.080179	-0.038844
C	3.932474	0.241992	0.895697
C	-0.411585	3.423164	-2.464532
C	0.601055	2.853545	-0.362988
C	0.653357	3.517615	-1.580539
C	-6.209670	0.492810	-0.276457
H	-0.795051	-0.723106	-1.645969
H	1.692558	-3.258622	-1.468104
H	1.064616	-1.895519	-2.392416
H	-2.341141	-1.260575	2.301156
H	2.610324	0.131918	-2.341733
H	1.708265	0.294167	-0.833301
H	-0.408439	-2.705721	2.847993
H	-2.357563	2.590883	-2.823072
H	-0.536208	1.578428	0.919639
H	-0.380150	3.947993	-3.409932
H	1.418443	2.941417	0.339165
H	1.518850	4.115132	-1.833731
H	-6.173338	2.326401	-1.204162
H	-7.752142	1.682432	-0.879839

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	1.722777
F2	C23	1.345819
F3	C23	1.356496
F4	C27	1.321963
F5	C27	1.337562
F6	C27	1.328808
O7	C20	1.393151
O7	C16	1.405302
O8	C31	1.207523
N9	C17	1.356805
N9	N10	1.332847
N9	C13	1.412330
N10	C24	1.308494
N11	C17	1.309647
N11	C24	1.351752
N12	H45	1.003874
N12	H44	1.004597
N12	C31	1.349667
C13	C18	1.384164
C13	C15	1.385682
C14	C19	1.394180
C14	C16	1.505264
C14	C15	1.387556
C15	H32	1.083231
C16	H33	1.090240
C16	H34	1.098315
C17	C21	1.464121
C18	C22	1.383793
C18	H35	1.081214
C19	C22	1.386151
C20	H36	1.100406
C20	C23	1.516034
C20	H37	1.096650
C21	C25	1.392329
C21	C26	1.394049
C22	H38	1.080775
C23	C27	1.541529
C24	C31	1.491585
C25	C28	1.385716
C25	H39	1.081901
C26	H40	1.082416
C26	C29	1.385469
C28	H41	1.081765
C28	C30	1.387251
C29	H42	1.081140
C29	C30	1.387860
C30	H43	1.081763

Total SCF energy

	Value	Units
Total Energy	-2061.54073218	Eh
Nuclear Repulsion	3431.64601717	Eh
Electronic Energy	-5493.18674935	Eh
One Electron Energy	-9660.15241061	Eh
Two Electron Energy	4166.96566125	Eh
Potential Energy	-4116.49024560	Eh
Kinetic Energy	2054.94951341	Eh
Virial Ratio	2.00320748
Dispersion correction	-0.027087055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.34331	32.90354	0.56023
y	11.38199	-10.19924	1.18275
z	-14.58186	13.48657	-1.09529
μ [Debye]			4.33778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54073218	Eh
Final Single Point Energy	-2061.56781924
Nuclear Repulsion	3431.64601717	Eh
Dispersion correction	-0.027087055	Eh

Report data

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