flumiclorac-pentyl_CONF118_gas

Title:	flumiclorac-pentyl_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364199
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_CONF118_gas
Cl	3.933857	0.269437	-2.548633
F	-0.850738	1.799909	-2.416388
O	-2.265432	-2.168111	-1.709401
O	-1.726030	1.689703	0.650671
O	2.946429	-1.768334	-0.813688
O	2.828020	-0.912804	1.682775
O	1.975594	-2.842523	2.441666
N	-1.632389	-0.194171	-0.685455
C	-6.196652	-0.884254	0.197634
C	-5.803918	-0.140322	1.474748
C	-5.035824	-1.710024	-0.361261
C	-4.667253	0.854342	1.229636
C	-3.788336	-0.906931	-0.312963
C	-3.630156	0.222204	0.376459
C	-2.515443	-1.226184	-1.013698
C	-2.244456	0.721696	0.171533
C	-0.307952	-0.093973	-1.139612
C	0.646155	-1.015914	-0.728115
C	0.062474	0.924602	-1.997173
C	1.961055	-0.922804	-1.159212
C	1.811473	1.829387	1.618194
C	1.366754	1.047389	-2.432353
C	2.729347	1.251500	2.691506
C	2.308155	0.125115	-2.016367
C	1.853008	3.352232	1.532865
C	2.549375	-0.233671	2.914656
C	1.213295	4.053123	2.724055
C	2.700588	-2.727112	0.173288
C	2.449802	-2.169774	1.568697
H	-7.052541	-1.532948	0.389290
H	-6.518291	-0.160799	-0.557052
H	-6.668946	0.381801	1.886066
H	-5.490066	-0.864481	2.232186
H	-4.896741	-2.628118	0.218897
H	-5.239082	-2.035507	-1.383900
H	-5.040401	1.757606	0.736035
H	-4.228748	1.192865	2.171151
H	0.325047	-1.802730	-0.059265
H	0.779472	1.513668	1.798604
H	2.087103	1.413225	0.647169
H	2.536746	1.729950	3.656245
H	3.773649	1.469188	2.448808
H	1.644286	1.853613	-3.096866
H	2.889228	3.685884	1.415825
H	1.331891	3.659646	0.623273
H	3.223498	-0.606278	3.689814
H	1.526993	-0.455058	3.231411
H	0.167985	3.758050	2.829440
H	1.718882	3.823283	3.663355
H	1.238594	5.136585	2.605389
H	3.597651	-3.348409	0.215441
H	1.869714	-3.393535	-0.082911

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	1.716695
F2	C19	1.332614
O3	C15	1.197387
O4	C16	1.198072
O5	C28	1.397789
O5	C20	1.343603
O6	C29	1.317587
O6	C26	1.434014
O7	C29	1.199808
N8	C15	1.397347
N8	C16	1.395660
N8	C17	1.403721
C9	C10	1.529279
C9	C11	1.530288
C9	H30	1.090909
C9	H31	1.093796
C10	C12	1.530178
C10	H32	1.090903
C10	H33	1.093902
C11	H34	1.094908
C11	C13	1.484425
C11	H35	1.092265
C12	H36	1.094882
C12	H37	1.092399
C12	C14	1.484277
C13	C15	1.487686
C13	C14	1.332392
C14	C16	1.487162
C17	C19	1.382071
C17	C18	1.389109
C18	H38	1.081457
C18	C20	1.386894
C19	C22	1.380436
C20	C24	1.397615
C21	C23	1.525924
C21	C25	1.525799
C21	H40	1.091811
C21	H39	1.094190
C22	H43	1.081017
C22	C24	1.381980
C23	H41	1.093952
C23	H42	1.094010
C23	C26	1.512587
C25	C27	1.522962
C25	H44	1.094885
C25	H45	1.092439
C26	H46	1.092771
C26	H47	1.092983
C27	H50	1.090235
C27	H49	1.091205
C27	H48	1.091259
C28	C29	1.523380
C28	H51	1.092021
C28	H52	1.095495

Total SCF energy

	Value	Units
Total Energy	-1805.18588475	Eh
Nuclear Repulsion	3102.99393264	Eh
Electronic Energy	-4908.17981739	Eh
One Electron Energy	-8643.87458198	Eh
Two Electron Energy	3735.69476459	Eh
Potential Energy	-3604.20128209	Eh
Kinetic Energy	1799.01539733	Eh
Virial Ratio	2.00342992
Dispersion correction	-0.029734585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.55282	18.37193	-1.18089
y	12.08257	-11.93851	0.14406
z	33.80296	-33.14928	0.65369
μ [Debye]			3.45026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18588475	Eh
Final Single Point Energy	-1805.21561934
Nuclear Repulsion	3102.99393264	Eh
Dispersion correction	-0.029734585	Eh

Report data

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