flumiclorac-pentyl_CONF80_gas

Title:	flumiclorac-pentyl_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364058
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_CONF80_gas
Cl	3.999255	2.411578	0.519310
F	-0.766485	2.812704	-1.010320
O	-1.815581	0.111748	-1.866343
O	-2.143961	0.786300	2.628008
O	2.963019	0.182070	1.967472
O	2.843938	-1.901577	0.379723
O	2.156350	-3.294058	1.998744
N	-1.601925	0.588267	0.388736
C	-6.088609	-0.542386	-0.448289
C	-5.964874	-1.054306	0.987104
C	-4.760082	-0.630992	-1.202809
C	-4.969418	-0.226525	1.802832
C	-3.659700	-0.156894	-0.326442
C	-3.754624	0.029724	0.989147
C	-2.278897	0.181999	-0.764160
C	-2.446336	0.516376	1.501242
C	-0.268281	1.024099	0.428202
C	0.672180	0.346359	1.195841
C	0.127717	2.136295	-0.291500
C	1.992884	0.767526	1.245104
C	1.459548	-1.244503	-2.163249
C	1.439545	2.564279	-0.275228
C	2.656535	-2.172159	-1.984040
C	2.365405	1.884005	0.491850
C	1.448661	-0.488270	-3.487040
C	2.671436	-2.885321	-0.649378
C	1.345906	-1.381218	-4.716385
C	2.712517	-1.049971	2.576715
C	2.528501	-2.219049	1.618439
H	-6.854582	-1.105982	-0.982875
H	-6.423990	0.498572	-0.432405
H	-6.940462	-1.043967	1.475152
H	-5.637576	-2.097957	0.971913
H	-4.557805	-1.661069	-1.513999
H	-4.789665	-0.045520	-2.124338
H	-5.412593	0.728681	2.102440
H	-4.703272	-0.732889	2.733394
H	0.338440	-0.520821	1.748741
H	1.440774	-0.515375	-1.351579
H	0.533530	-1.822380	-2.071347
H	3.589615	-1.615480	-2.113842
H	2.654693	-2.947794	-2.754943
H	1.733246	3.430815	-0.850880
H	0.603349	0.202354	-3.472453
H	2.348525	0.131199	-3.556489
H	1.739304	-3.432676	-0.488617
H	3.492288	-3.604321	-0.589376
H	1.260176	-0.788484	-5.627315
H	2.219219	-2.024651	-4.834468
H	0.465835	-2.025007	-4.661636
H	1.853747	-1.022352	3.256832
H	3.587859	-1.261685	3.193988

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	1.717135
F2	C19	1.331852
O3	C15	1.197666
O4	C16	1.197452
O5	C28	1.397087
O5	C20	1.343777
O6	C29	1.317082
O6	C26	1.434070
O7	C29	1.199488
N8	C16	1.398523
N8	C17	1.403607
N8	C15	1.397324
C9	C11	1.530404
C9	H30	1.090934
C9	C10	1.528962
C9	H31	1.093767
C10	C12	1.530218
C10	H32	1.090903
C10	H33	1.093875
C11	H35	1.092185
C11	C13	1.484462
C11	H34	1.094904
C12	H37	1.092330
C12	H36	1.094800
C12	C14	1.484409
C13	C15	1.487637
C13	C14	1.332145
C14	C16	1.486839
C17	C18	1.390348
C17	C19	1.382666
C18	C20	1.387108
C18	H38	1.081241
C19	C22	1.379974
C20	C24	1.397386
C21	C25	1.524608
C21	H39	1.091232
C21	C23	1.524939
C21	H40	1.095398
C22	C24	1.381448
C22	H43	1.080981
C23	H41	1.094248
C23	C26	1.513322
C23	H42	1.093574
C25	H45	1.094678
C25	C27	1.522893
C25	H44	1.091662
C26	H47	1.092867
C26	H46	1.092846
C27	H49	1.091158
C27	H48	1.090173
C27	H50	1.091781
C28	H51	1.095814
C28	C29	1.522793
C28	H52	1.091821

Total SCF energy

	Value	Units
Total Energy	-1805.18591532	Eh
Nuclear Repulsion	3106.80923283	Eh
Electronic Energy	-4911.99514815	Eh
One Electron Energy	-8651.52650900	Eh
Two Electron Energy	3739.53136085	Eh
Potential Energy	-3604.20282054	Eh
Kinetic Energy	1799.01690522	Eh
Virial Ratio	2.00342910
Dispersion correction	-0.029980539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.88944	19.60197	-1.28747
y	-27.85739	27.34722	-0.51017
z	-21.30247	20.97465	-0.32781
μ [Debye]			3.61733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18591532	Eh
Final Single Point Energy	-1805.21589586
Nuclear Repulsion	3106.80923283	Eh
Dispersion correction	-0.029980539	Eh

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