flumiclorac-pentyl_CONF222_gas

Title:	flumiclorac-pentyl_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364147
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23ClFNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
flumiclorac-pentyl_CONF222_gas
Cl	3.929079	0.556121	3.038278
F	-0.933766	-0.716999	3.135512
O	-1.600009	-1.743346	0.222041
O	-2.073323	2.738562	0.872762
O	3.171773	1.812577	0.592127
O	2.868712	0.096028	-1.382459
O	2.430536	1.692901	-2.897687
N	-1.490165	0.506060	0.739894
C	-5.801647	-0.389523	-0.897228
C	-5.640128	1.049344	-1.388454
C	-4.461148	-1.125095	-0.835883
C	-4.759666	1.876010	-0.449056
C	-3.434601	-0.233981	-0.240120
C	-3.569780	1.079156	-0.059543
C	-2.094089	-0.651489	0.249112
C	-2.331502	1.608534	0.572982
C	-0.203944	0.548230	1.300067
C	0.826267	1.210934	0.647082
C	0.054797	-0.090663	2.497927
C	2.111615	1.221303	1.167956
C	1.623780	-3.359509	-2.180975
C	1.322933	-0.090681	3.041789
C	2.079486	-2.149781	-1.368315
C	2.343920	0.562498	2.377483
C	0.303396	-3.163238	-2.919044
C	2.420098	-0.960039	-2.242022
C	-0.169571	-4.434051	-3.609957
C	3.041815	2.349394	-0.692005
C	2.745368	1.341410	-1.794899
H	-6.253203	-0.382503	0.098905
H	-6.490743	-0.932562	-1.545394
H	-5.191763	1.041868	-2.386185
H	-6.617128	1.523241	-1.491490
H	-4.543048	-2.047222	-0.256281
H	-4.139320	-1.432249	-1.836242
H	-4.451636	2.813119	-0.917924
H	-5.313368	2.163494	0.450473
H	0.589784	1.708484	-0.283683
H	1.520327	-4.206967	-1.498236
H	2.405060	-3.645266	-2.894069
H	2.956583	-2.419286	-0.774922
H	1.294289	-1.869405	-0.660104
H	1.514080	-0.597136	3.977382
H	-0.455794	-2.827516	-2.206944
H	0.398133	-2.368134	-3.664286
H	3.214186	-1.203904	-2.953439
H	1.556739	-0.621225	-2.816895
H	-1.109471	-4.276012	-4.138997
H	0.562355	-4.786551	-4.338596
H	-0.329011	-5.238170	-2.889955
H	3.997709	2.826703	-0.915288
H	2.280166	3.135977	-0.743442

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	C24	1.717387
F2	C19	1.332692
O3	C15	1.198749
O4	C16	1.197283
O5	C20	1.343547
O5	C28	1.397876
O6	C29	1.317686
O6	C26	1.433660
O7	C29	1.199503
N8	C17	1.403544
N8	C16	1.396838
N8	C15	1.394816
C9	C11	1.530283
C9	H30	1.093724
C9	H31	1.090809
C9	C10	1.528964
C10	C12	1.530052
C10	H33	1.090745
C10	H32	1.093871
C11	C13	1.484189
C11	H34	1.092229
C11	H35	1.094822
C12	H37	1.094708
C12	H36	1.092196
C12	C14	1.484091
C13	C14	1.332370
C13	C15	1.486820
C14	C16	1.487838
C17	C19	1.382027
C17	C18	1.388128
C18	H38	1.081575
C18	C20	1.386916
C19	C22	1.379839
C20	C24	1.396762
C21	C25	1.525347
C21	H39	1.093170
C21	C23	1.526934
C21	H40	1.095700
C22	C24	1.382158
C22	H43	1.080911
C23	H41	1.092725
C23	H42	1.093941
C23	C26	1.514882
C25	H45	1.093870
C25	H44	1.093693
C25	C27	1.521849
C26	H46	1.093691
C26	H47	1.091175
C27	H50	1.091069
C27	H48	1.090079
C27	H49	1.091278
C28	H51	1.091518
C28	H52	1.096115
C28	C29	1.523249

Total SCF energy

	Value	Units
Total Energy	-1805.18499508	Eh
Nuclear Repulsion	3073.27025388	Eh
Electronic Energy	-4878.45524896	Eh
One Electron Energy	-8584.25305198	Eh
Two Electron Energy	3705.79780302	Eh
Potential Energy	-3604.21105882	Eh
Kinetic Energy	1799.02606374	Eh
Virial Ratio	2.00342348
Dispersion correction	-0.028087421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.15974	23.88190	-1.27784
y	-22.97953	22.56017	-0.41935
z	-40.43893	39.77212	-0.66681
μ [Debye]			3.81555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18499508	Eh
Final Single Point Energy	-1805.2130825
Nuclear Repulsion	3073.27025388	Eh
Dispersion correction	-0.028087421	Eh

Report data

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