flumiclorac-pentyl_CONF220_gas

Title:	flumiclorac-pentyl_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364148
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_CONF220_gas
Cl	3.840857	2.464653	-0.062515
F	-1.076387	2.869994	-1.025063
O	-1.966913	-0.107565	-1.836679
O	-2.197876	0.996388	2.574478
O	2.993516	0.168355	1.394500
O	2.389730	-2.084850	0.149314
O	2.201616	-3.257237	2.052198
N	-1.719483	0.591909	0.350414
C	-5.983834	-1.327536	-0.078495
C	-6.274230	-0.326292	1.040053
C	-4.894211	-0.822662	-1.026585
C	-5.044917	-0.081180	1.917014
C	-3.782212	-0.237686	-0.236473
C	-3.846493	0.079560	1.056342
C	-2.416081	0.069388	-0.740145
C	-2.528839	0.618913	1.487234
C	-0.396082	1.053065	0.289313
C	0.623875	0.355604	0.920759
C	-0.095501	2.198925	-0.422210
C	1.939551	0.784951	0.833540
C	2.808251	-2.174208	-2.872398
C	1.203935	2.649235	-0.524808
C	1.644753	-2.729240	-2.047283
C	2.213564	1.940262	0.097723
C	3.191767	-0.715753	-2.621883
C	1.990260	-3.204016	-0.653059
C	2.099485	0.271294	-3.009242
C	2.792142	-0.959567	2.193891
C	2.425872	-2.239778	1.457641
H	-5.665953	-2.277654	0.360410
H	-6.894661	-1.536038	-0.641435
H	-6.595284	0.622180	0.600158
H	-7.103017	-0.678883	1.655388
H	-4.523999	-1.625748	-1.667532
H	-5.291994	-0.062179	-1.706361
H	-5.179500	0.799298	2.549098
H	-4.885681	-0.917468	2.605626
H	0.351559	-0.533273	1.472203
H	2.549128	-2.274865	-3.930716
H	3.684429	-2.813881	-2.723601
H	1.241813	-3.607507	-2.560207
H	0.817898	-2.015332	-1.998104
H	1.429467	3.540365	-1.093480
H	3.479822	-0.561299	-1.581233
H	4.085556	-0.499987	-3.213511
H	1.129564	-3.693851	-0.192387
H	2.806910	-3.931219	-0.677535
H	2.445433	1.297870	-2.889909
H	1.803469	0.143380	-4.052390
H	1.200778	0.161227	-2.400704
H	2.041376	-0.790990	2.975231
H	3.738597	-1.136656	2.707736

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	1.717191
F2	C19	1.332630
O3	C15	1.198103
O4	C16	1.197549
O5	C20	1.343767
O5	C28	1.397063
O6	C26	1.433845
O6	C29	1.317964
O7	C29	1.199588
N8	C15	1.395563
N8	C17	1.402779
N8	C16	1.395760
C9	H30	1.093805
C9	C10	1.529042
C9	H31	1.090862
C9	C11	1.530049
C10	C12	1.529821
C10	H33	1.090800
C10	H32	1.093701
C11	C13	1.484256
C11	H34	1.092162
C11	H35	1.094834
C12	H36	1.092192
C12	C14	1.484188
C12	H37	1.094952
C13	C15	1.488050
C13	C14	1.332722
C14	C16	1.487542
C17	C19	1.381886
C17	C18	1.387620
C18	H38	1.080902
C18	C20	1.386704
C19	C22	1.379072
C20	C24	1.396873
C21	H40	1.094993
C21	C23	1.530556
C21	H39	1.094218
C21	C25	1.528703
C22	H43	1.080909
C22	C24	1.381860
C23	C26	1.512828
C23	H41	1.093986
C23	H42	1.093514
C25	H45	1.093361
C25	H44	1.090772
C25	C27	1.522297
C26	H47	1.093774
C26	H46	1.092225
C27	H50	1.090920
C27	H48	1.089853
C27	H49	1.091854
C28	H51	1.096613
C28	C29	1.521564
C28	H52	1.091409

Total SCF energy

	Value	Units
Total Energy	-1805.18308787	Eh
Nuclear Repulsion	3121.17349966	Eh
Electronic Energy	-4926.35658753	Eh
One Electron Energy	-8680.17534330	Eh
Two Electron Energy	3753.81875577	Eh
Potential Energy	-3604.21275490	Eh
Kinetic Energy	1799.02966702	Eh
Virial Ratio	2.00342041
Dispersion correction	-0.031279696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.93280	14.61878	-1.31401
y	-27.10201	26.47092	-0.63109
z	-14.32234	14.03594	-0.28640
μ [Debye]			3.77603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18308787	Eh
Final Single Point Energy	-1805.21436757
Nuclear Repulsion	3121.17349966	Eh
Dispersion correction	-0.031279696	Eh

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