flumiclorac-pentyl_CONF116_gas

Title:	flumiclorac-pentyl_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364201
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_CONF116_gas
Cl	3.740343	-2.262370	2.201776
F	-1.065726	-2.956456	0.906944
O	-2.688317	-0.821615	2.707882
O	-1.291764	0.395090	-1.453073
O	3.028359	0.483860	1.950937
O	3.431914	1.273655	-0.546798
O	2.322987	3.197840	-0.196638
N	-1.610642	-0.286441	0.734408
C	-6.224593	0.376353	0.104021
C	-5.681269	1.423861	-0.868383
C	-5.284269	0.157439	1.291532
C	-4.340539	0.999976	-1.472918
C	-3.883148	0.082704	0.807679
C	-3.470584	0.443462	-0.406539
C	-2.715000	-0.408266	1.585586
C	-2.005776	0.205226	-0.509330
C	-0.321401	-0.741359	1.060418
C	0.712070	0.152656	1.313510
C	-0.078539	-2.097555	1.157542
C	1.977060	-0.302101	1.661484
C	2.025370	0.833939	-4.029754
C	1.166042	-2.577420	1.511168
C	2.101532	0.732828	-2.511140
C	2.187047	-1.680813	1.759919
C	0.800628	0.133034	-4.604998
C	3.353434	1.396381	-1.973380
C	0.699279	0.273467	-6.116571
C	2.938597	1.852404	1.678242
C	2.842531	2.190431	0.196365
H	-7.210255	0.673742	0.464682
H	-6.360674	-0.571016	-0.425541
H	-6.403596	1.608360	-1.664765
H	-5.552476	2.373398	-0.340659
H	-5.374337	0.974437	2.014943
H	-5.544336	-0.751070	1.839330
H	-4.486623	0.245076	-2.252256
H	-3.846859	1.840746	-1.965548
H	0.490341	1.208697	1.238965
H	2.929631	0.407486	-4.478836
H	2.010583	1.888653	-4.325424
H	2.088166	-0.317174	-2.205611
H	1.215267	1.194325	-2.071326
H	1.338437	-3.641844	1.587269
H	0.832863	-0.926278	-4.334610
H	-0.099684	0.532650	-4.132033
H	4.248812	0.898446	-2.346836
H	3.400768	2.447188	-2.266170
H	1.575527	-0.144505	-6.615214
H	-0.177834	-0.241878	-6.508284
H	0.623673	1.321077	-6.412856
H	3.857901	2.294329	2.069093
H	2.106787	2.336163	2.199996

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	1.716442
F2	C19	1.332309
O3	C15	1.196293
O4	C16	1.198546
O5	C20	1.344153
O5	C28	1.398332
O6	C29	1.319144
O6	C26	1.434000
O7	C29	1.199688
N8	C16	1.394543
N8	C17	1.405480
N8	C15	1.399626
C9	C10	1.529066
C9	H30	1.090892
C9	H31	1.093829
C9	C11	1.530462
C10	H33	1.093938
C10	H32	1.090881
C10	C12	1.530587
C11	H35	1.092294
C11	C13	1.484196
C11	H34	1.094953
C12	H37	1.092382
C12	C14	1.484484
C12	H36	1.094798
C13	C15	1.486863
C13	C14	1.332171
C14	C16	1.487610
C17	C19	1.381189
C17	C18	1.389741
C18	C20	1.388557
C18	H38	1.081639
C19	C22	1.379965
C20	C24	1.398081
C21	C23	1.523881
C21	H40	1.095473
C21	H39	1.096004
C21	C25	1.523866
C22	C24	1.381388
C22	H43	1.080976
C23	C26	1.515502
C23	H42	1.091733
C23	H41	1.093632
C25	C27	1.521462
C25	H44	1.093751
C25	H45	1.092680
C26	H47	1.091862
C26	H46	1.090463
C27	H48	1.091401
C27	H49	1.090113
C27	H50	1.091324
C28	C29	1.522974
C28	H51	1.092329
C28	H52	1.094604

Total SCF energy

	Value	Units
Total Energy	-1805.18640399	Eh
Nuclear Repulsion	3042.18468484	Eh
Electronic Energy	-4847.37108883	Eh
One Electron Energy	-8522.45228507	Eh
Two Electron Energy	3675.08119625	Eh
Potential Energy	-3604.20474651	Eh
Kinetic Energy	1799.01834253	Eh
Virial Ratio	2.00342857
Dispersion correction	-0.027441297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.69908	19.61509	-1.08399
y	21.01664	-20.60073	0.41592
z	-42.30414	41.68455	-0.61959
μ [Debye]			3.34506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18640399	Eh
Final Single Point Energy	-1805.21384529
Nuclear Repulsion	3042.18468484	Eh
Dispersion correction	-0.027441297	Eh

Report data

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