flumiclorac-pentyl_CONF590_gas

Title:	flumiclorac-pentyl_CONF590_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364073
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_CONF590_gas
Cl	3.723006	1.904704	2.889370
F	-1.257222	1.209513	2.970573
O	-1.522119	-1.657337	0.996609
O	-2.061687	2.624959	-0.444793
O	3.399243	1.239681	0.139226
O	3.193357	-1.310254	-0.470114
O	3.319558	-0.946575	-2.686688
N	-1.402136	0.551819	0.334359
C	-5.469452	-1.195983	-1.234378
C	-5.901605	0.248755	-0.979257
C	-4.368988	-1.641128	-0.268531
C	-4.748193	1.232055	-1.189139
C	-3.359345	-0.561005	-0.135890
C	-3.520764	0.695340	-0.550138
C	-2.012171	-0.693948	0.478854
C	-2.284698	1.465812	-0.246650
C	-0.172641	0.893010	0.922977
C	0.998904	0.896352	0.179920
C	-0.126027	1.212627	2.265167
C	2.215000	1.206608	0.771653
C	0.612390	-2.738113	-1.624823
C	1.066740	1.528096	2.881342
C	1.520366	-3.087543	-0.448845
C	2.229492	1.522562	2.133504
C	0.933927	-3.478112	-2.917050
C	2.987247	-2.726077	-0.592580
C	-0.061917	-3.168941	-4.026001
C	3.470959	0.911958	-1.216834
C	3.311590	-0.565684	-1.548605
H	-6.327022	-1.865051	-1.150605
H	-5.104012	-1.287095	-2.261577
H	-6.735592	0.512569	-1.631150
H	-6.268276	0.340112	0.047292
H	-4.784888	-1.870633	0.717944
H	-3.894860	-2.564392	-0.610051
H	-4.563005	1.392531	-2.256326
H	-4.987211	2.216212	-0.779890
H	0.923778	0.642061	-0.868322
H	0.620634	-1.659073	-1.810514
H	-0.413004	-2.971037	-1.324471
H	1.479343	-4.169125	-0.283796
H	1.129249	-2.629847	0.462654
H	1.091091	1.775065	3.933266
H	1.937252	-3.217513	-3.259458
H	0.940689	-4.555542	-2.722722
H	3.555462	-3.157175	0.231386
H	3.415393	-3.092448	-1.526493
H	-0.067124	-2.103892	-4.263024
H	0.181460	-3.706344	-4.942652
H	-1.077558	-3.448536	-3.739838
H	4.466371	1.214627	-1.546566
H	2.757686	1.479123	-1.826320

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	1.716960
F2	C19	1.333120
O3	C15	1.198474
O4	C16	1.196920
O5	C28	1.396941
O5	C20	1.342941
O6	C26	1.435978
O6	C29	1.315867
O7	C29	1.200156
N8	C16	1.397094
N8	C17	1.405183
N8	C15	1.394617
C9	C10	1.529415
C9	H30	1.090915
C9	H31	1.094068
C9	C11	1.530371
C10	C12	1.530127
C10	H32	1.090915
C10	H33	1.093891
C11	C13	1.484466
C11	H34	1.094887
C11	H35	1.092634
C12	H36	1.094959
C12	H37	1.092327
C12	C14	1.484240
C13	C15	1.486762
C13	C14	1.332689
C14	C16	1.487814
C17	C19	1.380508
C17	C18	1.387322
C18	C20	1.387550
C18	H38	1.081258
C19	C22	1.379089
C20	C24	1.398097
C21	H39	1.094932
C21	C25	1.523429
C21	C23	1.526252
C21	H40	1.093571
C22	H43	1.080801
C22	C24	1.382492
C23	C26	1.517583
C23	H42	1.092377
C23	H41	1.094872
C25	H45	1.094835
C25	H44	1.091703
C25	C27	1.522191
C26	H46	1.089786
C26	H47	1.090748
C27	H49	1.090084
C27	H48	1.091117
C27	H50	1.091599
C28	H51	1.091410
C28	H52	1.096316
C28	C29	1.522792

Total SCF energy

	Value	Units
Total Energy	-1805.18458407	Eh
Nuclear Repulsion	3096.43712289	Eh
Electronic Energy	-4901.62170695	Eh
One Electron Energy	-8630.69427251	Eh
Two Electron Energy	3729.07256556	Eh
Potential Energy	-3604.20948252	Eh
Kinetic Energy	1799.02489845	Eh
Virial Ratio	2.00342390
Dispersion correction	-0.029884856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.83764	23.64540	-1.19224
y	-32.90629	32.16237	-0.74392
z	-36.32734	35.90540	-0.42194
μ [Debye]			3.72950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18458407	Eh
Final Single Point Energy	-1805.21446892
Nuclear Repulsion	3096.43712289	Eh
Dispersion correction	-0.029884856	Eh

Report data

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