flumiclorac-pentyl_CONF161_gas

Title:	flumiclorac-pentyl_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364169
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_CONF161_gas
Cl	4.045296	2.318669	0.578143
F	-0.676854	2.550265	-1.128552
O	-1.612890	-0.321750	-1.742786
O	-2.247825	1.069148	2.547187
O	2.965932	0.190532	2.166048
O	3.267221	-1.740667	0.386735
O	1.934389	-3.118316	1.562670
N	-1.547206	0.475894	0.424398
C	-6.025696	-0.433086	-0.654790
C	-6.074324	-0.727865	0.844620
C	-4.654165	-0.753224	-1.253174
C	-5.072804	0.124650	1.627125
C	-3.591971	-0.236651	-0.354412
C	-3.776587	0.159103	0.904420
C	-2.159517	-0.059195	-0.709489
C	-2.479236	0.637657	1.454701
C	-0.212315	0.906357	0.474045
C	0.703628	0.300060	1.322567
C	0.203064	1.956311	-0.323802
C	2.022610	0.729721	1.371773
C	1.881938	-2.425562	-3.054584
C	1.509031	2.400061	-0.299351
C	1.977033	-1.794326	-1.669545
C	2.414007	1.786454	0.546959
C	0.772470	-1.840803	-3.924642
C	3.076242	-2.441439	-0.848005
C	0.932937	-0.355190	-4.216783
C	2.772172	-1.128612	2.598057
C	2.591079	-2.120724	1.455038
H	-6.797685	-1.001928	-1.174746
H	-6.252990	0.623604	-0.822888
H	-7.081406	-0.557954	1.228045
H	-5.853748	-1.786144	1.010966
H	-4.528501	-1.833003	-1.383118
H	-4.547572	-0.320956	-2.250618
H	-5.444790	1.146967	1.749067
H	-4.932867	-0.260348	2.639657
H	0.354055	-0.515448	1.940913
H	1.719715	-3.502974	-2.950945
H	2.841345	-2.313056	-3.571713
H	1.016694	-1.888339	-1.154762
H	2.183196	-0.724566	-1.753597
H	1.817361	3.218313	-0.934896
H	0.747681	-2.393372	-4.867435
H	-0.193993	-2.008594	-3.444829
H	2.869112	-3.497024	-0.662446
H	4.033930	-2.368210	-1.364628
H	0.826765	0.248289	-3.316137
H	1.908593	-0.138844	-4.656350
H	0.172092	-0.012970	-4.917955
H	1.925195	-1.230930	3.283464
H	3.670074	-1.396105	3.159396

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	1.716196
F2	C19	1.332164
O3	C15	1.198098
O4	C16	1.197189
O5	C28	1.401540
O5	C20	1.345903
O6	C26	1.432528
O6	C29	1.320183
O7	C29	1.199173
N8	C15	1.395330
N8	C17	1.403459
N8	C16	1.398703
C9	C10	1.528885
C9	C11	1.530245
C9	H30	1.090827
C9	H31	1.093852
C10	H32	1.090916
C10	H33	1.093745
C10	C12	1.530405
C11	H34	1.094806
C11	H35	1.092297
C11	C13	1.484209
C12	C14	1.484476
C12	H36	1.094703
C12	H37	1.092258
C13	C15	1.486437
C13	C14	1.332427
C14	C16	1.488268
C17	C19	1.382571
C17	C18	1.387998
C18	H38	1.081483
C18	C20	1.388072
C19	C22	1.379515
C20	C24	1.396494
C21	C23	1.525069
C21	C25	1.526389
C21	H39	1.094474
C21	H40	1.095692
C22	C24	1.382655
C22	H43	1.080982
C23	H41	1.093659
C23	C26	1.517216
C23	H42	1.092682
C25	H44	1.093072
C25	C27	1.522545
C25	H45	1.091982
C26	H46	1.091602
C26	H47	1.090609
C27	H48	1.089322
C27	H49	1.091755
C27	H50	1.089790
C28	H52	1.092191
C28	H51	1.094359
C28	C29	1.524327

Total SCF energy

	Value	Units
Total Energy	-1805.18424830	Eh
Nuclear Repulsion	3113.53812463	Eh
Electronic Energy	-4918.72237293	Eh
One Electron Energy	-8665.11819268	Eh
Two Electron Energy	3746.39581975	Eh
Potential Energy	-3604.20799377	Eh
Kinetic Energy	1799.02374547	Eh
Virial Ratio	2.00342436
Dispersion correction	-0.030187293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.07092	21.85562	-1.21530
y	-26.10500	25.64015	-0.46485
z	-22.49912	22.18204	-0.31708
μ [Debye]			3.40409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1842483	Eh
Final Single Point Energy	-1805.2144356
Nuclear Repulsion	3113.53812463	Eh
Dispersion correction	-0.030187293	Eh

Report data

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