flumiclorac-pentyl_CONF54_gas

Title:	flumiclorac-pentyl_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364079
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_CONF54_gas
Cl	4.269183	2.818796	-0.087780
F	-0.705641	3.509616	-0.082207
O	-1.169577	-0.137837	-2.683721
O	-2.074323	1.495368	1.470891
O	3.522699	0.137233	-0.748131
O	2.851082	-1.975532	0.709694
O	2.712013	-3.329145	-1.076653
N	-1.259303	0.849363	-0.593290
C	-5.529631	-0.850647	-1.584518
C	-5.531943	-1.017198	-0.064514
C	-4.120375	-0.973151	-2.168428
C	-4.708029	0.071331	0.625942
C	-3.166635	-0.214595	-1.321683
C	-3.429070	0.255910	-0.103017
C	-1.767573	0.134811	-1.681880
C	-2.224837	0.958846	0.411503
C	0.055633	1.324099	-0.486220
C	1.126988	0.455661	-0.659374
C	0.307449	2.654016	-0.202294
C	2.434970	0.903160	-0.557136
C	0.261963	-2.017605	2.434633
C	1.599972	3.115023	-0.053198
C	0.945671	-3.164160	1.698722
C	2.657613	2.244819	-0.236141
C	-1.251271	-2.196252	2.516348
C	2.453371	-3.031843	1.594095
C	-1.904466	-1.274432	3.535641
C	3.385836	-1.080302	-1.421491
C	2.933821	-2.260517	-0.577875
H	-6.185200	-1.590579	-2.045381
H	-5.940175	0.130282	-1.840362
H	-6.554824	-1.004352	0.314216
H	-5.117285	-1.996621	0.191877
H	-3.808201	-2.021667	-2.214071
H	-4.085807	-0.610078	-3.198016
H	-5.254792	1.019564	0.647096
H	-4.512725	-0.181453	1.670755
H	0.905933	-0.578405	-0.880551
H	0.494148	-1.059278	1.960650
H	0.672206	-1.956399	3.448632
H	0.515984	-3.305483	0.702779
H	0.746527	-4.096255	2.237195
H	1.779085	4.155531	0.178839
H	-1.688934	-2.031312	1.526039
H	-1.481418	-3.235351	2.772794
H	2.882702	-2.761508	2.559419
H	2.902660	-3.972093	1.271453
H	-1.679371	-0.227933	3.337234
H	-2.989896	-1.384358	3.534861
H	-1.555261	-1.502903	4.543791
H	4.376339	-1.326745	-1.810456
H	2.717372	-1.004332	-2.286677

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	1.717154
F2	C19	1.331474
O3	C15	1.198174
O4	C16	1.197002
O5	C28	1.398047
O5	C20	1.343978
O6	C26	1.433922
O6	C29	1.321324
O7	C29	1.199977
N8	C16	1.397802
N8	C15	1.397838
N8	C17	1.402104
C9	C10	1.529103
C9	H30	1.090718
C9	C11	1.530347
C9	H31	1.093720
C10	H32	1.090819
C10	H33	1.094051
C10	C12	1.529856
C11	H35	1.092277
C11	H34	1.094953
C11	C13	1.483915
C12	H37	1.092556
C12	H36	1.094780
C12	C14	1.483640
C13	C15	1.486338
C13	C14	1.332439
C14	C16	1.486280
C17	C18	1.389953
C17	C19	1.383006
C18	C20	1.386191
C18	H38	1.080313
C19	C22	1.380352
C20	C24	1.397375
C21	H40	1.095554
C21	C23	1.524339
C21	H39	1.094057
C21	C25	1.525932
C22	C24	1.381784
C22	H43	1.081009
C23	C26	1.517107
C23	H42	1.094720
C23	H41	1.093849
C25	H45	1.094741
C25	H44	1.095201
C25	C27	1.521635
C26	H46	1.090530
C26	H47	1.090884
C27	H50	1.091105
C27	H49	1.090982
C27	H48	1.088666
C28	H52	1.095976
C28	H51	1.092302
C28	C29	1.519511

Total SCF energy

	Value	Units
Total Energy	-1805.18488083	Eh
Nuclear Repulsion	3113.53591670	Eh
Electronic Energy	-4918.72079754	Eh
One Electron Energy	-8664.69944241	Eh
Two Electron Energy	3745.97864488	Eh
Potential Energy	-3604.20866607	Eh
Kinetic Energy	1799.02378524	Eh
Virial Ratio	2.00342469
Dispersion correction	-0.030486827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58994	34.21356	-1.37637
y	-36.43314	35.61466	-0.81848
z	16.34841	-16.03446	0.31395
μ [Debye]			4.14778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18488083	Eh
Final Single Point Energy	-1805.21536766
Nuclear Repulsion	3113.5359167	Eh
Dispersion correction	-0.030486827	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License