flumiclorac-pentyl_CONF386_gas

Title:	flumiclorac-pentyl_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364096
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_CONF386_gas
Cl	3.786044	2.892402	2.590564
F	-1.230873	2.641060	2.366196
O	-2.136210	2.686087	-0.587531
O	-0.968725	-1.454353	0.914684
O	3.604758	0.922199	0.525098
O	2.618000	-2.108383	-0.926299
O	3.243741	-1.775170	1.202625
N	-1.226447	0.772552	0.338868
C	-5.140386	-0.442392	-1.949221
C	-5.148014	-1.522861	-0.867058
C	-4.514075	0.859635	-1.446406
C	-3.731941	-1.893688	-0.422660
C	-3.270307	0.550200	-0.698041
C	-2.924034	-0.659457	-0.260580
C	-2.197547	1.517522	-0.338807
C	-1.603121	-0.568343	0.413790
C	-0.034294	1.295136	0.864335
C	1.190435	0.855759	0.379634
C	-0.060304	2.230753	1.880067
C	2.381555	1.317286	0.919133
C	0.198967	-2.964924	-2.358037
C	1.110705	2.739593	2.405685
C	1.305180	-3.876800	-1.841137
C	2.324364	2.280140	1.930354
C	-0.530286	-3.535106	-3.567789
C	1.997816	-3.360438	-0.598540
C	-1.591271	-2.588766	-4.109991
C	3.691687	-0.078792	-0.446236
C	3.162695	-1.415283	0.066965
H	-4.574657	-0.801365	-2.814493
H	-6.156090	-0.253529	-2.299274
H	-5.712024	-1.162394	-0.002040
H	-5.667192	-2.412162	-1.226903
H	-4.302003	1.541754	-2.272630
H	-5.206966	1.396507	-0.790187
H	-3.746306	-2.463649	0.509019
H	-3.250577	-2.546226	-1.159355
H	1.175515	0.136019	-0.426353
H	0.618183	-1.990049	-2.623094
H	-0.519462	-2.781236	-1.552587
H	2.043200	-4.057524	-2.628595
H	0.884642	-4.855318	-1.589575
H	1.075729	3.477417	3.194892
H	0.193323	-3.757991	-4.357404
H	-0.989374	-4.491858	-3.302147
H	1.283309	-3.207278	0.213598
H	2.757016	-4.064510	-0.249635
H	-1.150170	-1.644116	-4.431382
H	-2.113104	-3.017403	-4.965558
H	-2.341482	-2.354649	-3.351496
H	4.755498	-0.189315	-0.666420
H	3.194489	0.206157	-1.379616

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	1.716756
F2	C19	1.332256
O3	C15	1.196315
O4	C16	1.199319
O5	C20	1.344464
O5	C28	1.397508
O6	C26	1.435164
O6	C29	1.328026
O7	C29	1.194073
N8	C16	1.394810
N8	C15	1.399021
N8	C17	1.403723
C9	H30	1.094352
C9	C11	1.529824
C9	H31	1.090807
C9	C10	1.529231
C10	H33	1.090821
C10	C12	1.529792
C10	H32	1.093755
C11	H34	1.092203
C11	C13	1.484169
C11	H35	1.094967
C12	H37	1.095553
C12	H36	1.092286
C12	C14	1.484018
C13	C15	1.488481
C13	C14	1.332121
C14	C16	1.485896
C17	C18	1.388506
C17	C19	1.381219
C18	C20	1.386663
C18	H38	1.080677
C19	C22	1.380744
C20	C24	1.397471
C21	H40	1.094820
C21	H39	1.093791
C21	C23	1.523946
C21	C25	1.523292
C22	C24	1.382029
C22	H43	1.080951
C23	H42	1.094364
C23	H41	1.094269
C23	C26	1.513414
C25	H45	1.093939
C25	C27	1.521589
C25	H44	1.093974
C26	H47	1.092628
C26	H46	1.092495
C27	H48	1.090975
C27	H50	1.092219
C27	H49	1.089970
C28	H51	1.091966
C28	H52	1.095263
C28	C29	1.526242

Total SCF energy

	Value	Units
Total Energy	-1805.18529283	Eh
Nuclear Repulsion	3082.42832991	Eh
Electronic Energy	-4887.61362275	Eh
One Electron Energy	-8602.57967217	Eh
Two Electron Energy	3714.96604942	Eh
Potential Energy	-3604.20204173	Eh
Kinetic Energy	1799.01674890	Eh
Virial Ratio	2.00342884
Dispersion correction	-0.029546199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.19511	28.88718	-1.30793
y	-42.52926	41.22870	-1.30056
z	-41.48406	39.70427	-1.77980
μ [Debye]			6.51505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18529283	Eh
Final Single Point Energy	-1805.21483903
Nuclear Repulsion	3082.42832991	Eh
Dispersion correction	-0.029546199	Eh

Report data

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