flumiclorac-pentyl_CONF129_gas

Title:	flumiclorac-pentyl_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364191
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_CONF129_gas
Cl	3.834673	0.102531	3.127147
F	-1.067566	-1.000898	3.005206
O	-2.738051	1.489692	2.462488
O	-1.061336	-0.487028	-1.283983
O	3.179020	1.597089	0.787340
O	2.867017	0.148816	-1.394550
O	2.522802	1.934492	-2.708730
N	-1.536829	0.501077	0.751615
C	-5.964594	1.069372	-0.721515
C	-5.589058	-0.173087	-1.529556
C	-5.222658	1.126591	0.615751
C	-4.099549	-0.197978	-1.879119
C	-3.798297	0.763858	0.410389
C	-3.305320	0.190137	-0.686571
C	-2.689783	0.986528	1.378495
C	-1.842440	-0.003302	-0.512264
C	-0.263485	0.439864	1.338047
C	0.805791	1.115108	0.764725
C	-0.050325	-0.328811	2.467098
C	2.083849	1.005842	1.292488
C	1.916692	-3.221151	-2.752768
C	1.203062	-0.422786	3.035999
C	2.240476	-2.116165	-1.750994
C	2.264456	0.236574	2.444856
C	0.644901	-2.990861	-3.564144
C	2.463034	-0.774347	-2.415627
C	0.270716	-4.199245	-4.409677
C	3.087955	2.290230	-0.423404
C	2.787532	1.437146	-1.649305
H	-5.727145	1.964673	-1.303402
H	-7.041154	1.091638	-0.546841
H	-5.837127	-1.068101	-0.951638
H	-6.183038	-0.220173	-2.443319
H	-5.300812	2.116684	1.070125
H	-5.668754	0.434816	1.337769
H	-3.793526	-1.184375	-2.234719
H	-3.881378	0.492935	-2.699907
H	0.606408	1.717462	-0.110820
H	1.818934	-4.160406	-2.200612
H	2.763407	-3.365181	-3.433230
H	3.135640	-2.392278	-1.187592
H	1.425425	-2.021452	-1.028688
H	1.354384	-1.022682	3.922416
H	-0.176548	-2.739502	-2.887590
H	0.767059	-2.123069	-4.218213
H	3.245007	-0.830576	-3.178917
H	1.552731	-0.410318	-2.893689
H	1.068114	-4.457849	-5.108742
H	0.084663	-5.076232	-3.787342
H	-0.630168	-4.014254	-4.995067
H	4.061777	2.760803	-0.571162
H	2.352527	3.102149	-0.388159

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	1.717286
F2	C19	1.332682
O3	C15	1.196054
O4	C16	1.199860
O5	C20	1.343185
O5	C28	1.398084
O6	C29	1.315679
O6	C26	1.434584
O7	C29	1.199923
N8	C15	1.399266
N8	C17	1.403230
N8	C16	1.394699
C9	C11	1.530367
C9	H31	1.090866
C9	H30	1.093864
C9	C10	1.528941
C10	C12	1.530180
C10	H32	1.093882
C10	H33	1.090868
C11	C13	1.484100
C11	H34	1.092176
C11	H35	1.094927
C12	C14	1.484454
C12	H36	1.092282
C12	H37	1.094830
C13	C14	1.332480
C13	C15	1.488494
C14	C16	1.485873
C17	C19	1.382409
C17	C18	1.388526
C18	H38	1.081278
C18	C20	1.387049
C19	C22	1.379659
C20	C24	1.397263
C21	H40	1.095764
C21	C25	1.526046
C21	H39	1.093907
C21	C23	1.526231
C22	C24	1.382303
C22	H43	1.080976
C23	C26	1.513851
C23	H41	1.093151
C23	H42	1.093163
C25	H45	1.093523
C25	H44	1.093474
C25	C27	1.521556
C26	H46	1.094192
C26	H47	1.090739
C27	H49	1.091340
C27	H50	1.090181
C27	H48	1.091518
C28	H52	1.096042
C28	H51	1.091605
C28	C29	1.523430

Total SCF energy

	Value	Units
Total Energy	-1805.18600542	Eh
Nuclear Repulsion	3057.73682174	Eh
Electronic Energy	-4862.92282717	Eh
One Electron Energy	-8553.41256199	Eh
Two Electron Energy	3690.48973483	Eh
Potential Energy	-3604.20095088	Eh
Kinetic Energy	1799.01494545	Eh
Virial Ratio	2.00343024
Dispersion correction	-0.027869128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56332	21.22335	-1.33998
y	-19.20860	18.88218	-0.32643
z	-44.45291	43.69386	-0.75905
μ [Debye]			4.00141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18600542	Eh
Final Single Point Energy	-1805.21387455
Nuclear Repulsion	3057.73682174	Eh
Dispersion correction	-0.027869128	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License