flumiclorac-pentyl_CONF424_gas

Title:	flumiclorac-pentyl_CONF424_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364089
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_CONF424_gas
Cl	3.858289	-2.546341	0.767638
F	-1.017023	-2.903745	-0.419097
O	-2.686406	-1.887893	2.183252
O	-1.368394	1.153955	-0.940282
O	3.031659	-0.021720	1.816606
O	2.702197	1.758506	-0.109778
O	1.951633	3.330315	1.303269
N	-1.651465	-0.477190	0.673032
C	-6.188669	0.725741	0.903000
C	-5.898806	1.106498	-0.548803
C	-5.325649	-0.450178	1.365678
C	-4.449705	1.558199	-0.741715
C	-3.930828	-0.258260	0.896542
C	-3.544667	0.630331	-0.018289
C	-2.738953	-1.013095	1.368780
C	-2.072885	0.523734	-0.202743
C	-0.341407	-0.977370	0.727896
C	0.674553	-0.234465	1.311620
C	-0.045345	-2.204963	0.167884
C	1.983491	-0.694125	1.312411
C	2.087209	2.338614	-3.756512
C	1.239597	-2.707312	0.193301
C	2.602351	1.670856	-2.486095
C	2.248458	-1.949501	0.759044
C	2.561506	1.665215	-5.041147
C	2.241551	2.480534	-1.260366
C	2.106179	0.220048	-5.191266
C	2.849623	1.310918	2.201973
C	2.438688	2.256824	1.079829
H	-5.995982	1.588412	1.547238
H	-7.244409	0.478887	1.023814
H	-6.093797	0.244989	-1.193976
H	-6.578492	1.895773	-0.872572
H	-5.349919	-0.553521	2.452756
H	-5.711363	-1.396018	0.971501
H	-4.185449	1.595796	-1.800866
H	-4.305177	2.575581	-0.364366
H	0.405651	0.716417	1.751418
H	2.406854	3.385589	-3.772194
H	0.992727	2.355634	-3.737060
H	3.688780	1.552506	-2.543230
H	2.178458	0.669135	-2.385987
H	1.456542	-3.672963	-0.241479
H	2.198392	2.245744	-5.892926
H	3.653670	1.711674	-5.090415
H	2.706953	3.469077	-1.286545
H	1.160028	2.618682	-1.188965
H	2.408355	-0.188502	-6.155627
H	2.531115	-0.424808	-4.421516
H	1.019899	0.138523	-5.124852
H	3.813340	1.642778	2.593901
H	2.125211	1.417982	3.016839

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	1.716930
F2	C19	1.333042
O3	C15	1.196410
O4	C16	1.198937
O5	C28	1.399131
O5	C20	1.343502
O6	C29	1.316405
O6	C26	1.434354
O7	C29	1.199805
N8	C17	1.403368
N8	C15	1.397816
N8	C16	1.395144
C9	H31	1.090926
C9	H30	1.093788
C9	C10	1.528636
C9	C11	1.530248
C10	C12	1.530079
C10	H33	1.090759
C10	H32	1.093832
C11	C13	1.484064
C11	H34	1.092249
C11	H35	1.094881
C12	H37	1.094690
C12	H36	1.092266
C12	C14	1.484378
C13	C15	1.487733
C13	C14	1.332528
C14	C16	1.487121
C17	C19	1.381394
C17	C18	1.387377
C18	H38	1.081622
C18	C20	1.387302
C19	C22	1.379883
C20	C24	1.397280
C21	C25	1.526011
C21	H39	1.094795
C21	C23	1.524871
C21	H40	1.094787
C22	C24	1.382803
C22	H43	1.081009
C23	H41	1.094349
C23	C26	1.512669
C23	H42	1.092315
C25	H45	1.094261
C25	H44	1.092883
C25	C27	1.522618
C26	H47	1.092646
C26	H46	1.092933
C27	H48	1.090053
C27	H49	1.090378
C27	H50	1.091358
C28	H52	1.095556
C28	C29	1.524078
C28	H51	1.092011

Total SCF energy

	Value	Units
Total Energy	-1805.18581200	Eh
Nuclear Repulsion	3041.04464621	Eh
Electronic Energy	-4846.23045821	Eh
One Electron Energy	-8520.05283724	Eh
Two Electron Energy	3673.82237903	Eh
Potential Energy	-3604.21092016	Eh
Kinetic Energy	1799.02510816	Eh
Virial Ratio	2.00342447
Dispersion correction	-0.026955869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.18945	15.04922	-1.14023
y	28.13122	-27.53813	0.59309
z	-30.36061	29.78883	-0.57177
μ [Debye]			3.57555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.185812	Eh
Final Single Point Energy	-1805.21276787
Nuclear Repulsion	3041.04464621	Eh
Dispersion correction	-0.026955869	Eh

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