flupoxam_CONF124_gas

Title:	flupoxam_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371982
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_CONF124_gas
Cl	1.345796	-3.738255	1.830913
F	5.112591	-1.170755	-0.488847
F	5.569630	-0.188158	-2.381802
F	4.070033	2.026118	-1.438218
F	5.900212	1.511558	-0.426113
F	4.006768	1.049159	0.484864
O	2.253132	-0.589050	-1.111006
O	-3.738312	1.170678	-4.126740
N	-2.543289	0.110077	-0.333762
N	-2.683394	0.241756	-1.653015
N	-4.151228	1.540088	-0.577489
N	-5.168238	2.483068	-2.947437
C	-1.614181	-0.819655	0.188440
C	0.633965	-1.675357	0.238757
C	-0.303837	-0.782891	-0.260637
C	2.068990	-1.650173	-0.210634
C	-3.427594	0.909490	0.314085
C	-2.023638	-1.751159	1.127405
C	0.212329	-2.600383	1.190104
C	3.328502	-0.685913	-1.985398
C	-3.543802	1.076241	1.763268
C	-1.098103	-2.645081	1.633852
C	4.662972	-0.256281	-1.381523
C	-3.659990	1.106355	-1.758580
C	-4.811707	1.252134	2.312840
C	-2.425949	1.115773	2.594625
C	4.658058	1.111230	-0.670754
C	-4.960676	1.442385	3.676248
C	-2.580059	1.309890	3.957127
C	-3.846123	1.467507	4.502003
C	-4.175943	1.576695	-3.076827
H	-0.018078	-0.053768	-1.004794
H	2.720685	-1.552580	0.664740
H	2.317709	-2.612003	-0.680681
H	-3.051425	-1.786690	1.461054
H	3.460260	-1.705172	-2.376350
H	3.111420	-0.037461	-2.836075
H	-1.396087	-3.382977	2.365073
H	-5.677029	1.239171	1.663770
H	-1.431098	1.014304	2.181772
H	-5.949498	1.573241	4.094901
H	-1.706110	1.345811	4.593441
H	-3.962936	1.617512	5.567031
H	-5.467887	2.793738	-2.040337
H	-5.583585	2.878743	-3.771093

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	1.729201
F2	C23	1.354729
F3	C23	1.351750
F4	C27	1.331088
F5	C27	1.327802
F6	C27	1.327963
O7	C20	1.389376
O7	C16	1.403766
O8	C31	1.207762
N9	C13	1.414333
N9	C17	1.356747
N9	N10	1.333191
N10	C24	1.308593
N11	C17	1.310040
N11	C24	1.350709
N12	C31	1.350149
N12	H45	1.003734
N12	H44	1.004558
C13	C15	1.385649
C13	C18	1.384561
C14	C19	1.392304
C14	C15	1.387574
C14	C16	1.503956
C15	H32	1.080300
C16	H34	1.099055
C16	H33	1.095678
C17	C21	1.463367
C18	H35	1.081171
C18	C22	1.382823
C19	C22	1.384248
C20	H37	1.091451
C20	C23	1.526453
C20	H36	1.099587
C21	C26	1.393669
C21	C25	1.393037
C22	H38	1.080726
C23	C27	1.541202
C24	C31	1.491711
C25	H39	1.081777
C25	C28	1.384655
C26	C29	1.384862
C26	H40	1.081884
C28	C30	1.387347
C28	H41	1.081741
C29	C30	1.387318
C29	H42	1.081653
C30	H43	1.081865

Total SCF energy

	Value	Units
Total Energy	-2061.54328776	Eh
Nuclear Repulsion	3232.31257121	Eh
Electronic Energy	-5293.85585897	Eh
One Electron Energy	-9261.97335199	Eh
Two Electron Energy	3968.11749302	Eh
Potential Energy	-4116.46085959	Eh
Kinetic Energy	2054.91757183	Eh
Virial Ratio	2.00322432
Dispersion correction	-0.022449942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.84533	45.09243	-0.75290
y	3.39152	-3.55127	-0.15975
z	10.59499	-8.72447	1.87053
μ [Debye]			5.14126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54328776	Eh
Final Single Point Energy	-2061.5657377
Nuclear Repulsion	3232.31257121	Eh
Dispersion correction	-0.022449942	Eh

Report data

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