flumiclorac-pentyl_CONF144_gas

Title:	flumiclorac-pentyl_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364183
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_CONF144_gas
Cl	4.246542	-1.046881	-1.854031
F	-0.556713	0.054329	-2.842481
O	-2.395415	-2.258341	-1.825373
O	-1.257833	0.921169	1.232048
O	3.165687	-1.785857	0.687925
O	2.691525	0.499684	1.887336
O	1.986274	-0.471094	3.786141
N	-1.441418	-0.735801	-0.369357
C	-6.081252	-0.746023	0.379465
C	-5.768318	0.705553	0.743662
C	-5.126926	-1.284476	-0.688304
C	-4.364946	0.852571	1.335388
C	-3.739255	-0.866632	-0.370456
C	-3.405044	0.062035	0.524874
C	-2.499592	-1.411042	-0.987642
C	-1.924932	0.186319	0.557931
C	-0.090278	-0.852889	-0.730257
C	0.844023	-1.334338	0.176351
C	0.331844	-0.443207	-1.981751
C	2.192726	-1.380481	-0.146003
C	1.092564	3.767606	1.010672
C	1.659960	-0.523903	-2.345630
C	1.850271	2.456982	0.840541
C	2.584998	-0.984441	-1.426499
C	0.802748	4.477313	-0.309425
C	2.077343	1.765246	2.167381
C	-0.117893	3.695997	-1.238495
C	2.904420	-1.839243	2.062712
C	2.468450	-0.519501	2.689450
H	-6.002801	-1.366795	1.276800
H	-7.111543	-0.833030	0.031470
H	-5.847235	1.328707	-0.152025
H	-6.508846	1.083836	1.449747
H	-5.189210	-2.372578	-0.761685
H	-5.397560	-0.906046	-1.679506
H	-4.058471	1.900565	1.371301
H	-4.341480	0.501426	2.372264
H	0.486883	-1.651752	1.146964
H	1.662902	4.439972	1.659636
H	0.146383	3.572274	1.525189
H	2.807880	2.640321	0.344112
H	1.282892	1.780324	0.198510
H	1.974740	-0.207875	-3.330329
H	0.349464	5.447508	-0.090984
H	1.744239	4.694826	-0.822817
H	2.734333	2.343229	2.822402
H	1.131466	1.610730	2.689076
H	-1.047064	3.426118	-0.733505
H	-0.377463	4.282424	-2.120229
H	0.340206	2.771624	-1.590968
H	3.838693	-2.153729	2.531762
H	2.155717	-2.596630	2.320984

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	1.716803
F2	C19	1.333391
O3	C15	1.196061
O4	C16	1.199775
O5	C20	1.344031
O5	C28	1.400411
O6	C26	1.434326
O6	C29	1.316012
O7	C29	1.198986
N8	C17	1.403402
N8	C15	1.399271
N8	C16	1.394258
C9	C11	1.529967
C9	H31	1.090949
C9	H30	1.093948
C9	C10	1.528934
C10	H32	1.093985
C10	H33	1.090888
C10	C12	1.530100
C11	C13	1.483662
C11	H35	1.094958
C11	H34	1.092351
C12	C14	1.484349
C12	H37	1.094973
C12	H36	1.092478
C13	C14	1.332567
C13	C15	1.487974
C14	C16	1.485689
C17	C19	1.382846
C17	C18	1.388038
C18	H38	1.081846
C18	C20	1.387458
C19	C22	1.379424
C20	C24	1.396565
C21	H39	1.094767
C21	C25	1.526543
C21	C23	1.523417
C21	H40	1.094596
C22	H43	1.081014
C22	C24	1.382965
C23	H41	1.094107
C23	H42	1.091782
C23	C26	1.513461
C25	H45	1.094207
C25	H44	1.092914
C25	C27	1.523550
C26	H46	1.093047
C26	H47	1.091203
C27	H50	1.090210
C27	H48	1.091425
C27	H49	1.090288
C28	C29	1.524660
C28	H51	1.091685
C28	H52	1.095854

Total SCF energy

	Value	Units
Total Energy	-1805.18408999	Eh
Nuclear Repulsion	3137.15247046	Eh
Electronic Energy	-4942.33656045	Eh
One Electron Energy	-8712.22501945	Eh
Two Electron Energy	3769.88845900	Eh
Potential Energy	-3604.20713643	Eh
Kinetic Energy	1799.02304644	Eh
Virial Ratio	2.00342466
Dispersion correction	-0.031150693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.31737	26.88782	-1.42955
y	29.04010	-28.52174	0.51836
z	14.78320	-14.51555	0.26765
μ [Debye]			3.92455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18408999	Eh
Final Single Point Energy	-1805.21524069
Nuclear Repulsion	3137.15247046	Eh
Dispersion correction	-0.031150693	Eh

Report data

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