flumiclorac-pentyl_CONF215_gas

Title:	flumiclorac-pentyl_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364151
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_CONF215_gas
Cl	4.010893	2.935461	1.841261
F	-1.004473	3.144939	1.546025
O	-0.955974	1.093477	-2.322583
O	-2.087092	0.316905	2.021059
O	3.644966	0.661485	0.145068
O	2.585481	-2.599075	-0.702791
O	3.007897	-1.761450	1.338830
N	-1.188062	0.896236	-0.029654
C	-4.990498	-0.975927	-2.051850
C	-5.612792	-0.528236	-0.728640
C	-3.842434	-0.061627	-2.483652
C	-4.600975	-0.563153	0.418380
C	-2.978293	0.230034	-1.312742
C	-3.308346	0.001802	-0.042326
C	-1.603509	0.796474	-1.358463
C	-2.173856	0.403313	0.830978
C	0.052605	1.394662	0.396899
C	1.230466	0.761557	0.023588
C	0.118208	2.514070	1.203896
C	2.462851	1.220821	0.460805
C	-0.382014	-2.871760	-0.826648
C	1.331844	2.991407	1.657211
C	0.505586	-3.478392	0.257041
C	2.497106	2.348218	1.285061
C	-0.532829	-3.716544	-2.085713
C	1.940835	-3.757227	-0.156838
C	-1.498744	-3.097776	-3.086770
C	3.636030	-0.507254	-0.618320
C	3.039717	-1.682791	0.147096
H	-4.613225	-1.997860	-1.945423
H	-5.751439	-1.008061	-2.832849
H	-5.996545	0.490125	-0.837387
H	-6.469819	-1.157578	-0.484720
H	-3.256176	-0.517503	-3.284416
H	-4.226642	0.877569	-2.894589
H	-4.967876	-0.009262	1.285328
H	-4.443711	-1.588409	0.769424
H	1.145712	-0.102656	-0.618837
H	-0.010014	-1.881920	-1.106888
H	-1.371907	-2.698116	-0.393003
H	0.081863	-4.435328	0.578764
H	0.498540	-2.836199	1.140055
H	1.367485	3.864331	2.293823
H	0.439350	-3.849317	-2.567934
H	-0.877341	-4.719229	-1.813342
H	2.511281	-4.141386	0.690779
H	1.985318	-4.496690	-0.955701
H	-1.163238	-2.105856	-3.395618
H	-1.592420	-3.708144	-3.984873
H	-2.497000	-2.989997	-2.657566
H	4.682074	-0.732530	-0.838028
H	3.128371	-0.373235	-1.580011

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	1.716323
F2	C19	1.332464
O3	C15	1.198766
O4	C16	1.196364
O5	C20	1.345341
O5	C28	1.395991
O6	C29	1.329742
O6	C26	1.433509
O7	C29	1.194751
N8	C16	1.398374
N8	C15	1.395809
N8	C17	1.403435
C9	H30	1.094536
C9	H31	1.090882
C9	C10	1.529236
C9	C11	1.529852
C10	C12	1.529918
C10	H33	1.090900
C10	H32	1.093687
C11	H34	1.092128
C11	C13	1.484195
C11	H35	1.094794
C12	H37	1.095041
C12	C14	1.484020
C12	H36	1.092250
C13	C14	1.332284
C13	C15	1.487607
C14	C16	1.486922
C17	C18	1.388359
C17	C19	1.381529
C18	C20	1.385949
C18	H38	1.080165
C19	C22	1.380673
C20	C24	1.396995
C21	C25	1.523696
C21	H39	1.093939
C21	C23	1.526505
C21	H40	1.094572
C22	H43	1.080991
C22	C24	1.382036
C23	H42	1.091868
C23	H41	1.094885
C23	C26	1.519534
C25	H44	1.093297
C25	C27	1.522492
C25	H45	1.094647
C26	H47	1.089480
C26	H46	1.091532
C27	H49	1.089914
C27	H48	1.091722
C27	H50	1.091947
C28	H51	1.092350
C28	H52	1.095686
C28	C29	1.524250

Total SCF energy

	Value	Units
Total Energy	-1805.18388786	Eh
Nuclear Repulsion	3129.38982154	Eh
Electronic Energy	-4934.57370940	Eh
One Electron Energy	-8696.41592785	Eh
Two Electron Energy	3761.84221845	Eh
Potential Energy	-3604.19772668	Eh
Kinetic Energy	1799.01383882	Eh
Virial Ratio	2.00342968
Dispersion correction	-0.031955942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.69923	32.36199	-1.33724
y	-44.34985	42.82353	-1.52632
z	-26.81201	25.39894	-1.41307
μ [Debye]			6.28529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18388786	Eh
Final Single Point Energy	-1805.2158438
Nuclear Repulsion	3129.38982154	Eh
Dispersion correction	-0.031955942	Eh

Report data

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