flupoxam_CONF104_gas

Title:	flupoxam_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371987
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_CONF104_gas
Cl	1.481841	-3.809463	1.131945
F	3.473946	1.934480	0.359389
F	3.394965	0.133277	1.591731
F	5.860386	0.910035	0.595737
F	5.141842	0.543339	-1.405252
F	5.231531	-1.066376	0.029585
O	2.540819	-1.309126	-0.676805
O	-7.094910	-0.605620	-0.359628
N	-3.018171	-0.189849	-0.032251
N	-4.271456	-0.643508	-0.055118
N	-4.212904	1.523819	-0.603563
N	-6.942033	1.590510	-0.920748
C	-1.948427	-1.074080	0.228929
C	0.226964	-1.936478	-0.365808
C	-0.851801	-1.100812	-0.618223
C	1.426552	-1.921728	-1.275623
C	-2.990578	1.128838	-0.350562
C	-2.006802	-1.918537	1.324736
C	0.168985	-2.757878	0.759001
C	2.423569	0.072506	-0.553518
C	-1.802130	1.983570	-0.360273
C	-0.943386	-2.764494	1.585902
C	3.546738	0.580301	0.328709
C	-4.958167	0.414350	-0.404608
C	-1.652715	2.920309	-1.379260
C	-0.849085	1.916668	0.654758
C	4.976400	0.223058	-0.120898
C	-0.549050	3.757743	-1.399274
C	0.246763	2.763741	0.636530
C	0.405773	3.677318	-0.396208
C	-6.442393	0.391668	-0.553071
H	-0.832049	-0.463851	-1.494209
H	1.734907	-2.938039	-1.521474
H	1.160451	-1.423948	-2.218123
H	-2.878312	-1.919578	1.964703
H	2.467648	0.579991	-1.526762
H	1.483611	0.380098	-0.075740
H	-0.976030	-3.426887	2.439358
H	-2.405024	2.986956	-2.153939
H	-0.967685	1.217020	1.472199
H	-0.436483	4.476813	-2.199573
H	0.975877	2.713868	1.433708
H	1.267101	4.331470	-0.411608
H	-6.341595	2.388498	-1.029947
H	-7.934363	1.699153	-1.026603

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	1.722936
F2	C23	1.356481
F3	C23	1.348366
F4	C27	1.329261
F5	C27	1.333985
F6	C27	1.323018
O7	C20	1.392068
O7	C16	1.405509
O8	C31	1.207386
N9	C13	1.412243
N9	N10	1.333061
N9	C17	1.356841
N10	C24	1.308732
N11	C24	1.351267
N11	C17	1.309237
N12	H44	1.004607
N12	H45	1.003856
N12	C31	1.349833
C13	C18	1.384669
C13	C15	1.385991
C14	C19	1.394007
C14	C16	1.505653
C14	C15	1.387727
C15	H32	1.083264
C16	H33	1.090144
C16	H34	1.098590
C17	C21	1.463923
C18	H35	1.081244
C18	C22	1.383728
C19	C22	1.386066
C20	H37	1.098365
C20	C23	1.515813
C20	H36	1.098493
C21	C26	1.393936
C21	C25	1.392171
C22	H38	1.080841
C23	C27	1.540682
C24	C31	1.491805
C25	C28	1.385559
C25	H39	1.081914
C26	H40	1.082489
C26	C29	1.385189
C28	H41	1.081763
C28	C30	1.387190
C29	H42	1.081475
C29	C30	1.387968
C30	H43	1.081683

Total SCF energy

	Value	Units
Total Energy	-2061.54099811	Eh
Nuclear Repulsion	3362.80159148	Eh
Electronic Energy	-5424.34258959	Eh
One Electron Energy	-9522.43164060	Eh
Two Electron Energy	4098.08905101	Eh
Potential Energy	-4116.49134083	Eh
Kinetic Energy	2054.95034271	Eh
Virial Ratio	2.00320721
Dispersion correction	-0.025784369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.51568	37.04975	0.53407
y	12.77026	-11.39784	1.37242
z	-8.42295	7.76127	-0.66168
μ [Debye]			4.10371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54099811	Eh
Final Single Point Energy	-2061.56678248
Nuclear Repulsion	3362.80159148	Eh
Dispersion correction	-0.025784369	Eh

Report data

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