flupoxam_CONF47_gas

Title:	flupoxam_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371933
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_CONF47_gas
Cl	1.096943	-5.002609	0.494463
F	3.976492	1.554686	0.597222
F	4.755765	0.306439	-1.017306
F	3.774968	2.823043	-1.697735
F	1.810740	2.178335	-1.093931
F	2.847119	1.152367	-2.682998
O	2.314086	-1.066216	-1.090537
O	-6.003180	2.177197	-0.760443
N	-2.499603	-0.348850	0.212804
N	-3.727102	-0.497680	-0.287331
N	-3.359728	1.647171	0.213899
N	-6.266352	-0.032991	-1.196808
C	-1.627758	-1.458123	0.278075
C	0.518707	-2.448181	-0.191611
C	-0.357468	-1.373519	-0.269340
C	1.899966	-2.368204	-0.797969
C	-2.292360	0.957352	0.527148
C	-2.067401	-2.628646	0.874606
C	0.062548	-3.618118	0.409743
C	2.731394	-0.316991	0.012979
C	-1.093840	1.520539	1.150235
C	-1.216790	-3.716731	0.932562
C	3.627171	0.806811	-0.475511
C	-4.206358	0.723698	-0.273947
C	-0.721595	2.816964	0.802987
C	-0.358668	0.832764	2.114603
C	3.002888	1.757467	-1.515917
C	0.388169	3.403945	1.385942
C	0.748191	1.427992	2.698717
C	1.132295	2.708369	2.326795
C	-5.578657	1.048089	-0.765603
H	-0.048694	-0.466270	-0.772502
H	2.622563	-2.867713	-0.139856
H	1.909954	-2.915669	-1.744028
H	-3.065771	-2.689142	1.284731
H	1.896125	0.107070	0.581404
H	3.326484	-0.920982	0.713195
H	-1.543851	-4.640577	1.388504
H	-1.310958	3.358751	0.075690
H	-0.656596	-0.157769	2.432069
H	0.675459	4.406585	1.099903
H	1.308905	0.891178	3.452414
H	2.002274	3.166040	2.777991
H	-5.849475	-0.945916	-1.217802
H	-7.188821	0.093603	-1.572160

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	1.730308
F2	C23	1.353550
F3	C23	1.348198
F4	C27	1.328389
F5	C27	1.332824
F6	C27	1.323816
O7	C16	1.397234
O7	C20	1.397581
O8	C31	1.206288
N9	C13	1.412395
N9	N10	1.333806
N9	C17	1.359384
N10	C24	1.312109
N11	C17	1.308912
N11	C24	1.344462
N12	C31	1.351886
N12	H45	1.003924
N12	H44	1.003822
C13	C18	1.385373
C13	C15	1.385806
C14	C19	1.392286
C14	C16	1.510610
C14	C15	1.388749
C15	H32	1.082411
C16	H34	1.093090
C16	H33	1.097619
C17	C21	1.463512
C18	H35	1.081020
C18	C22	1.382327
C19	C22	1.385558
C20	H37	1.099654
C20	H36	1.095723
C20	C23	1.517883
C21	C25	1.392790
C21	C26	1.394101
C22	H38	1.080899
C23	C27	1.541402
C24	C31	1.493372
C25	H39	1.081593
C25	C28	1.384182
C26	H40	1.081990
C26	C29	1.385865
C28	H41	1.081499
C28	C30	1.386634
C29	H42	1.081956
C29	C30	1.387526
C30	H43	1.081621

Total SCF energy

	Value	Units
Total Energy	-2061.53982286	Eh
Nuclear Repulsion	3419.87983222	Eh
Electronic Energy	-5481.41965508	Eh
One Electron Energy	-9636.61479735	Eh
Two Electron Energy	4155.19514226	Eh
Potential Energy	-4116.47758081	Eh
Kinetic Energy	2054.93775795	Eh
Virial Ratio	2.00321278
Dispersion correction	-0.026714905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.27754	24.07993	0.80239
y	-4.06176	1.86709	-2.19467
z	12.91525	-12.11398	0.80127
μ [Debye]			6.27903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.53982286	Eh
Final Single Point Energy	-2061.56653777
Nuclear Repulsion	3419.87983222	Eh
Dispersion correction	-0.026714905	Eh

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