flumiclorac-pentyl_CONF103_gas

Title:	flumiclorac-pentyl_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364205
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_CONF103_gas
Cl	3.842685	2.915432	1.923258
F	-1.173792	2.786451	1.633391
O	-1.013166	1.246346	-2.352777
O	-2.142255	-0.078644	1.858032
O	3.638238	0.763771	0.063795
O	3.140954	-2.651550	-0.755697
O	3.192907	-1.662654	1.260893
N	-1.212558	0.686270	-0.117448
C	-5.188535	-0.573313	-2.310932
C	-5.733901	-0.289809	-0.910870
C	-3.948738	0.265168	-2.631307
C	-4.708391	-0.614281	0.177338
C	-3.055939	0.319522	-1.447320
C	-3.385529	-0.069821	-0.217015
C	-1.656077	0.820813	-1.435549
C	-2.225322	0.151403	0.686709
C	0.000376	1.199101	0.370301
C	1.217106	0.670820	-0.040698
C	-0.008402	2.260077	1.256157
C	2.415333	1.192471	0.426095
C	0.308915	-3.386043	-1.240263
C	1.167177	2.788710	1.747043
C	1.095657	-3.744284	0.014690
C	2.372538	2.258393	1.328087
C	-1.185095	-3.244270	-0.982022
C	2.592706	-3.858890	-0.210602
C	-1.966320	-2.923684	-2.246467
C	3.743746	-0.392198	-0.707495
C	3.325456	-1.629871	0.074075
H	-4.934019	-1.634215	-2.388273
H	-5.961077	-0.388625	-3.058721
H	-6.012435	0.765287	-0.836391
H	-6.646373	-0.863582	-0.742336
H	-3.413218	-0.140891	-3.492628
H	-4.230693	1.284649	-2.913594
H	-5.013696	-0.206325	1.143272
H	-4.626860	-1.696530	0.324934
H	1.191875	-0.156085	-0.736992
H	0.475412	-4.149118	-2.008550
H	0.682151	-2.450349	-1.667826
H	0.753151	-4.710949	0.397289
H	0.894610	-3.021643	0.809524
H	1.143080	3.615253	2.443262
H	-1.570184	-4.165874	-0.536099
H	-1.349240	-2.461536	-0.235335
H	3.107456	-4.124058	0.714461
H	2.814935	-4.621817	-0.956952
H	-1.610460	-2.002045	-2.711002
H	-1.866131	-3.719446	-2.986323
H	-3.029166	-2.800416	-2.038084
H	4.798618	-0.483453	-0.976155
H	3.184323	-0.326290	-1.647866

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	1.716759
F2	C19	1.333233
O3	C15	1.198215
O4	C16	1.196587
O5	C20	1.345564
O5	C28	1.393659
O6	C26	1.433658
O6	C29	1.329056
O7	C29	1.194647
N8	C16	1.399443
N8	C15	1.397212
N8	C17	1.404316
C9	C10	1.529043
C9	H31	1.090926
C9	H30	1.093743
C9	C11	1.530617
C10	H32	1.093781
C10	H33	1.090974
C10	C12	1.530082
C11	H34	1.092492
C11	H35	1.094772
C11	C13	1.483870
C12	H37	1.095306
C12	C14	1.483885
C12	H36	1.092093
C13	C14	1.331866
C13	C15	1.486958
C14	C16	1.487191
C17	C18	1.388680
C17	C19	1.382204
C18	C20	1.387719
C18	H38	1.081311
C19	C22	1.379278
C20	C24	1.397001
C21	C23	1.523879
C21	H40	1.094367
C21	H39	1.095568
C21	C25	1.522778
C22	C24	1.381903
C22	H43	1.080960
C23	H42	1.092882
C23	H41	1.094593
C23	C26	1.518238
C25	H44	1.093844
C25	H45	1.094147
C25	C27	1.520496
C26	H47	1.090175
C26	H46	1.091340
C27	H50	1.090073
C27	H48	1.091718
C27	H49	1.091175
C28	H51	1.092365
C28	H52	1.096173
C28	C29	1.522384

Total SCF energy

	Value	Units
Total Energy	-1805.18456851	Eh
Nuclear Repulsion	3122.87614773	Eh
Electronic Energy	-4928.06071624	Eh
One Electron Energy	-8683.50764470	Eh
Two Electron Energy	3755.44692846	Eh
Potential Energy	-3604.20815392	Eh
Kinetic Energy	1799.02358541	Eh
Virial Ratio	2.00342463
Dispersion correction	-0.032059615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.10387	31.88520	-1.21868
y	-41.84408	40.40678	-1.43730
z	-25.55087	24.10452	-1.44635
μ [Debye]			6.03801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18456851	Eh
Final Single Point Energy	-1805.21662813
Nuclear Repulsion	3122.87614773	Eh
Dispersion correction	-0.032059615	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License