flupoxam_CONF137_gas

Title:	flupoxam_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371980
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_CONF137_gas
Cl	1.695019	-3.038344	2.665808
F	5.098430	-1.635783	-0.859411
F	5.279780	-1.289167	-3.003848
F	4.033055	1.238895	-2.532425
F	5.998484	0.877651	-1.728640
F	4.285226	0.849017	-0.426892
O	2.208895	-0.988551	-1.201061
O	-3.881804	0.190278	-3.922058
N	-2.423528	0.152382	-0.075649
N	-2.656139	-0.063917	-1.370775
N	-4.052054	1.489977	-0.577147
N	-5.218873	1.803819	-3.045835
C	-1.442884	-0.615938	0.594150
C	0.787755	-1.520033	0.622304
C	-0.200710	-0.772300	-0.000673
C	2.144768	-1.709001	0.001965
C	-3.264296	1.107043	0.397450
C	-1.732585	-1.213288	1.809680
C	0.491902	-2.097128	1.854310
C	3.115244	-1.435647	-2.154481
C	-3.284021	1.659737	1.752484
C	-0.751201	-1.951629	2.445931
C	4.549845	-0.978748	-1.909276
C	-3.641977	0.754679	-1.633123
C	-2.114866	1.907833	2.468971
C	-4.514242	1.997788	2.312223
C	4.720233	0.529764	-1.640368
C	-2.181109	2.468891	3.733580
C	-4.575112	2.555641	3.578052
C	-3.409498	2.789571	4.292996
C	-4.245687	0.870002	-2.992461
H	-0.010147	-0.313051	-0.959638
H	2.916224	-1.382108	0.707801
H	2.313900	-2.780727	-0.172261
H	-2.710222	-1.112750	2.260212
H	3.130507	-2.531908	-2.236504
H	2.788571	-1.041612	-3.118203
H	-0.956728	-2.426360	3.394772
H	-1.148475	1.682755	2.037720
H	-5.419775	1.821013	1.747482
H	-1.267890	2.664292	4.279352
H	-5.535412	2.810247	4.006104
H	-3.457285	3.227612	5.281024
H	-5.457643	2.346932	-2.235285
H	-5.689624	1.976182	-3.915336

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	1.729713
F2	C23	1.354569
F3	C23	1.351759
F4	C27	1.330731
F5	C27	1.327683
F6	C27	1.328035
O7	C20	1.389379
O7	C16	1.403721
O8	C31	1.207719
N9	C13	1.414429
N9	C17	1.357237
N9	N10	1.333508
N10	C24	1.307976
N11	C24	1.350523
N11	C17	1.310359
N12	H44	1.004477
N12	H45	1.003667
N12	C31	1.349798
C13	C18	1.385015
C13	C15	1.386095
C14	C19	1.392267
C14	C16	1.503999
C14	C15	1.387180
C15	H32	1.080203
C16	H34	1.098889
C16	H33	1.095540
C17	C21	1.463549
C18	H35	1.081139
C18	C22	1.383140
C19	C22	1.384374
C20	H36	1.099431
C20	C23	1.525438
C20	H37	1.091210
C21	C26	1.393209
C21	C25	1.393495
C22	H38	1.080699
C23	C27	1.541737
C24	C31	1.491833
C25	C28	1.385067
C25	H39	1.081919
C26	C29	1.384640
C26	H40	1.081745
C28	H41	1.081674
C28	C30	1.387343
C29	C30	1.387272
C29	H42	1.081771
C30	H43	1.081833

Total SCF energy

	Value	Units
Total Energy	-2061.54324995	Eh
Nuclear Repulsion	3228.39582436	Eh
Electronic Energy	-5289.93907431	Eh
One Electron Energy	-9254.19084439	Eh
Two Electron Energy	3964.25177008	Eh
Potential Energy	-4116.46177045	Eh
Kinetic Energy	2054.91852050	Eh
Virial Ratio	2.00322384
Dispersion correction	-0.022402930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.21598	44.52534	-0.69064
y	8.91942	-8.51217	0.40725
z	14.99634	-13.07987	1.91647
μ [Debye]			5.28038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54324995	Eh
Final Single Point Energy	-2061.56565288
Nuclear Repulsion	3228.39582436	Eh
Dispersion correction	-0.022402930	Eh

Report data

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