flumiclorac-pentyl_CONF245_gas

Title:	flumiclorac-pentyl_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364141
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_CONF245_gas
Cl	3.838123	-2.369439	1.967528
F	-1.053005	-3.051415	1.024597
O	-2.745505	-1.140145	2.773694
O	-1.186090	0.611784	-1.131732
O	3.106633	0.382628	1.798973
O	2.710317	1.560088	-0.548273
O	2.169923	3.524494	0.387496
N	-1.597481	-0.369520	0.920582
C	-6.111838	0.860044	0.454840
C	-5.732392	0.724604	-1.019929
C	-5.302355	-0.088492	1.341619
C	-4.263733	1.077005	-1.266447
C	-3.879199	-0.070308	0.921843
C	-3.422138	0.448484	-0.217243
C	-2.733308	-0.615639	1.698510
C	-1.945881	0.276090	-0.266705
C	-0.307265	-0.838263	1.210515
C	0.737128	0.052260	1.415610
C	-0.055200	-2.196495	1.246623
C	2.030915	-0.403144	1.626304
C	1.960509	1.231497	-4.203879
C	1.213457	-2.678016	1.494708
C	2.375824	0.830614	-2.793577
C	2.250302	-1.782412	1.677648
C	2.079838	0.087988	-5.203045
C	2.276287	2.001141	-1.842393
C	1.679483	0.494124	-6.613218
C	2.940487	1.770552	1.797904
C	2.556133	2.390616	0.461442
H	-5.938659	1.890190	0.778838
H	-7.177743	0.669649	0.587421
H	-5.913650	-0.303423	-1.346596
H	-6.372521	1.361200	-1.632231
H	-5.391406	0.182650	2.395833
H	-5.684548	-1.111838	1.267723
H	-3.940980	0.750762	-2.257501
H	-4.116159	2.161703	-1.248940
H	0.500715	1.107104	1.395313
H	2.574624	2.072074	-4.545888
H	0.927789	1.595425	-4.191761
H	3.400731	0.449035	-2.804559
H	1.735336	0.021085	-2.434196
H	1.395069	-3.743118	1.528590
H	3.108906	-0.282833	-5.206758
H	1.459066	-0.748482	-4.870169
H	2.902698	2.834523	-2.171186
H	1.247033	2.361057	-1.779323
H	0.644951	0.838818	-6.647451
H	2.306999	1.305451	-6.985250
H	1.772071	-0.338165	-7.310963
H	3.904947	2.187418	2.094701
H	2.210773	2.103358	2.544747

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	1.717500
F2	C19	1.332591
O3	C15	1.196359
O4	C16	1.199268
O5	C20	1.343288
O5	C28	1.397834
O6	C29	1.316463
O6	C26	1.434453
O7	C29	1.200127
N8	C17	1.403011
N8	C16	1.395652
N8	C15	1.398517
C9	H30	1.093694
C9	H31	1.090863
C9	C10	1.528812
C9	C11	1.530150
C10	H33	1.090841
C10	C12	1.530332
C10	H32	1.093803
C11	H34	1.092161
C11	H35	1.094883
C11	C13	1.483885
C12	C14	1.484638
C12	H36	1.092150
C12	H37	1.094831
C13	C14	1.332504
C13	C15	1.487839
C14	C16	1.487112
C17	C19	1.381895
C17	C18	1.387751
C18	H38	1.081203
C18	C20	1.387685
C19	C22	1.379456
C20	C24	1.397550
C21	C23	1.523859
C21	H39	1.095754
C21	C25	1.523215
C21	H40	1.095035
C22	C24	1.382252
C22	H43	1.081006
C23	C26	1.511553
C23	H42	1.093031
C23	H41	1.093690
C25	H44	1.093848
C25	C27	1.521124
C25	H45	1.093548
C26	H47	1.092191
C26	H46	1.093170
C27	H50	1.090012
C27	H49	1.091071
C27	H48	1.090982
C28	C29	1.522609
C28	H51	1.091810
C28	H52	1.095909

Total SCF energy

	Value	Units
Total Energy	-1805.18759448	Eh
Nuclear Repulsion	3014.57890485	Eh
Electronic Energy	-4819.76649933	Eh
One Electron Energy	-8467.07415645	Eh
Two Electron Energy	3647.30765712	Eh
Potential Energy	-3604.21160196	Eh
Kinetic Energy	1799.02400748	Eh
Virial Ratio	2.00342607
Dispersion correction	-0.026340179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.86095	16.63387	-1.22708
y	22.72204	-22.36781	0.35423
z	-44.38529	43.53987	-0.84542
μ [Debye]			3.89313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18759448	Eh
Final Single Point Energy	-1805.21393466
Nuclear Repulsion	3014.57890485	Eh
Dispersion correction	-0.026340179	Eh

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