flupoxam_CONF59_gas

Title:	flupoxam_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371924
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_CONF59_gas
Cl	1.428899	-4.158831	0.171260
F	4.533615	0.119235	-1.323545
F	3.084570	1.585619	-0.606461
F	5.371992	-0.179854	1.346813
F	4.116881	1.500966	1.858193
F	5.668723	1.729574	0.388718
O	2.101461	-0.347578	1.193822
O	-7.107137	-0.563075	0.223592
N	-3.021668	-0.306735	-0.181287
N	-4.279171	-0.719283	-0.012319
N	-4.214010	1.496488	-0.309491
N	-6.942087	1.683466	-0.073479
C	-1.956882	-1.227393	-0.071910
C	0.205827	-1.818030	0.829179
C	-0.855496	-0.926805	0.708474
C	1.362429	-1.424600	1.714569
C	-2.990680	1.036056	-0.376561
C	-2.037542	-2.444781	-0.732741
C	0.129268	-3.015936	0.125955
C	2.843552	-0.669865	0.059730
C	-1.794330	1.827835	-0.661051
C	-0.989000	-3.337582	-0.632910
C	3.778698	0.481761	-0.259785
C	-4.963220	0.393038	-0.091633
C	-0.835285	1.385356	-1.569827
C	-1.635796	3.063739	-0.042082
C	4.748850	0.895402	0.864288
C	0.277160	2.162574	-1.837988
C	-0.515082	3.834099	-0.307122
C	0.444500	3.383384	-1.200345
C	-6.448623	0.432034	0.038422
H	-0.813621	0.011424	1.247400
H	0.975040	-1.079685	2.674167
H	2.009990	-2.283948	1.916514
H	-2.916059	-2.691661	-1.312581
H	3.439941	-1.580271	0.201999
H	2.209893	-0.834295	-0.823607
H	-1.034830	-4.285643	-1.149823
H	-0.964024	0.440959	-2.082752
H	-2.390764	3.413007	0.649638
H	1.012678	1.818279	-2.551662
H	-0.390493	4.787905	0.187587
H	1.320387	3.984381	-1.403548
H	-6.334724	2.463378	-0.253170
H	-7.933640	1.829485	-0.017808

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	1.731272
F2	C23	1.353850
F3	C23	1.349259
F4	C27	1.333159
F5	C27	1.324364
F6	C27	1.329728
O7	C16	1.406173
O7	C20	1.393102
O8	C31	1.207547
N9	C13	1.411858
N9	N10	1.334189
N9	C17	1.357269
N10	C24	1.308232
N11	C17	1.308829
N11	C24	1.351436
N12	C31	1.349856
N12	H44	1.004710
N12	H45	1.003792
C13	C15	1.382897
C13	C18	1.387529
C14	C16	1.508785
C14	C19	1.391174
C14	C15	1.391136
C15	H32	1.082806
C16	H34	1.094804
C16	H33	1.090809
C17	C21	1.462567
C18	C22	1.380761
C18	H35	1.081183
C19	C22	1.389192
C20	H37	1.099475
C20	H36	1.097615
C20	C23	1.517508
C21	C25	1.393352
C21	C26	1.391300
C22	H38	1.080796
C23	C27	1.541374
C24	C31	1.491595
C25	H39	1.082382
C25	C28	1.383298
C26	C29	1.385533
C26	H40	1.081869
C28	H41	1.081137
C28	C30	1.387432
C29	C30	1.386286
C29	H42	1.081668
C30	H43	1.081511

Total SCF energy

	Value	Units
Total Energy	-2061.54070503	Eh
Nuclear Repulsion	3347.76571260	Eh
Electronic Energy	-5409.30641763	Eh
One Electron Energy	-9492.50906968	Eh
Two Electron Energy	4083.20265205	Eh
Potential Energy	-4116.48728961	Eh
Kinetic Energy	2054.94658458	Eh
Virial Ratio	2.00320890
Dispersion correction	-0.025207719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.24380	35.22690	0.98309
y	6.59433	-6.04474	0.54958
z	-4.43126	4.11882	-0.31244
μ [Debye]			2.97089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54070503	Eh
Final Single Point Energy	-2061.56591275
Nuclear Repulsion	3347.7657126	Eh
Dispersion correction	-0.025207719	Eh

Report data

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