flupoxam_CONF58_gas

Title:	flupoxam_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371925
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_CONF58_gas
Cl	1.374109	-3.959025	1.384112
F	3.228740	1.863109	0.013057
F	4.168034	0.856177	1.704902
F	5.952038	1.118519	-0.155137
F	4.640105	0.481591	-1.733623
F	5.297150	-0.933725	-0.244482
O	2.176840	-0.624738	-0.807352
O	-7.033461	-0.691967	-0.632807
N	-2.994851	-0.247764	0.001710
N	-4.238411	-0.712658	-0.129660
N	-4.167667	1.474262	-0.589165
N	-6.862469	1.517176	-1.133624
C	-1.943966	-1.140416	0.305796
C	0.281383	-1.974049	-0.127989
C	-0.765631	-1.104323	-0.417103
C	1.540113	-1.870182	-0.953694
C	-2.961536	1.083457	-0.262547
C	-2.117487	-2.071296	1.320543
C	0.107212	-2.874884	0.917776
C	2.621309	-0.374513	0.490605
C	-1.786886	1.950267	-0.162250
C	-1.086764	-2.937190	1.625206
C	3.710886	0.678706	0.442560
C	-4.910951	0.350101	-0.489259
C	-0.890957	1.847373	0.900977
C	-1.590285	2.929269	-1.131976
C	4.923107	0.330798	-0.448938
C	0.198257	2.698016	0.975675
C	-0.495060	3.774347	-1.055426
C	0.404126	3.656366	-0.006746
C	-6.378867	0.315504	-0.754364
H	-0.647416	-0.395904	-1.227611
H	2.227439	-2.688437	-0.718775
H	1.287657	-1.951890	-2.011888
H	-3.053509	-2.120308	1.859335
H	1.817947	0.003212	1.137544
H	3.028277	-1.272995	0.971356
H	-1.205330	-3.660573	2.419409
H	-1.052344	1.115905	1.682429
H	-2.297195	3.021453	-1.945739
H	0.884117	2.620840	1.808594
H	-0.342280	4.525072	-1.818966
H	1.261898	4.312473	0.049805
H	-6.264890	2.323504	-1.178434
H	-7.844729	1.617771	-1.314655

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	1.731433
F2	C23	1.348980
F3	C23	1.354248
F4	C27	1.328730
F5	C27	1.324101
F6	C27	1.334440
O7	C16	1.406403
O7	C20	1.394582
O8	C31	1.207587
N9	C13	1.411969
N9	N10	1.334101
N9	C17	1.357605
N10	C24	1.308082
N11	C24	1.351366
N11	C17	1.309259
N12	H44	1.004626
N12	H45	1.003856
N12	C31	1.349713
C13	C18	1.387933
C13	C15	1.382881
C14	C19	1.391209
C14	C16	1.508966
C14	C15	1.391491
C15	H32	1.082938
C16	H34	1.090956
C16	H33	1.094141
C17	C21	1.463291
C18	H35	1.081127
C18	C22	1.380211
C19	C22	1.389215
C20	H36	1.098452
C20	H37	1.097276
C20	C23	1.516165
C21	C25	1.394176
C21	C26	1.391929
C22	H38	1.080786
C23	C27	1.544438
C24	C31	1.492064
C25	H39	1.082478
C25	C28	1.384038
C26	C29	1.385473
C26	H40	1.081864
C28	H41	1.081718
C28	C30	1.387792
C29	H42	1.081630
C29	C30	1.386429
C30	H43	1.081410

Total SCF energy

	Value	Units
Total Energy	-2061.54049211	Eh
Nuclear Repulsion	3350.71005837	Eh
Electronic Energy	-5412.25055048	Eh
One Electron Energy	-9498.28088365	Eh
Two Electron Energy	4086.03033317	Eh
Potential Energy	-4116.47565278	Eh
Kinetic Energy	2054.93516068	Eh
Virial Ratio	2.00321437
Dispersion correction	-0.025614797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.21756	36.02458	0.80702
y	9.12496	-8.35282	0.77214
z	-1.86767	2.06847	0.20080
μ [Debye]			2.88446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54049211	Eh
Final Single Point Energy	-2061.5661069
Nuclear Repulsion	3350.71005837	Eh
Dispersion correction	-0.025614797	Eh

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