flumiclorac-pentyl_CONF24_gas

Title:	flumiclorac-pentyl_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364142
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_CONF24_gas
Cl	3.936761	0.789163	-2.255307
F	-0.842515	2.273360	-1.801570
O	-2.211749	-1.864146	-1.908178
O	-1.817562	1.605719	1.017366
O	2.933842	-1.577790	-1.006633
O	2.765155	-1.263677	1.608525
O	1.859112	-3.290585	1.923886
N	-1.646071	-0.055457	-0.583200
C	-5.967951	-1.438680	0.616608
C	-6.092901	0.050874	0.939309
C	-5.011951	-1.689219	-0.551327
C	-4.753931	0.654585	1.368212
C	-3.793315	-0.859526	-0.375887
C	-3.678382	0.161300	0.472667
C	-2.499437	-1.042282	-1.086037
C	-2.299055	0.709212	0.384776
C	-0.316511	0.137064	-0.988734
C	0.632302	-0.857367	-0.787128
C	0.063927	1.319654	-1.594174
C	1.951560	-0.675829	-1.175876
C	1.905614	1.496330	2.018412
C	1.369768	1.527048	-1.989291
C	2.698627	0.660567	3.016764
C	2.306272	0.532228	-1.782133
C	2.088740	2.995274	2.217765
C	2.422845	-0.824977	2.929669
C	1.374328	3.810945	1.149780
C	2.673387	-2.722157	-0.246092
C	2.376290	-2.462775	1.225963
H	-5.601461	-1.970151	1.499768
H	-6.948986	-1.857367	0.387558
H	-6.459608	0.581818	0.055913
H	-6.835379	0.205441	1.723618
H	-4.744543	-2.745592	-0.623247
H	-5.488399	-1.438956	-1.504574
H	-4.789234	1.746226	1.351880
H	-4.517034	0.382250	2.401916
H	0.305144	-1.773756	-0.315182
H	0.840700	1.253664	2.089731
H	2.207318	1.234642	1.001571
H	2.451809	0.968933	4.037765
H	3.769723	0.846417	2.895130
H	1.653198	2.458418	-2.459310
H	1.719306	3.280015	3.207608
H	3.156014	3.238556	2.211431
H	3.010291	-1.384744	3.661449
H	1.367408	-1.035430	3.121011
H	0.309206	3.578924	1.121470
H	1.481451	4.881980	1.323943
H	1.781208	3.596539	0.159931
H	3.576535	-3.332979	-0.307170
H	1.857098	-3.325912	-0.657646

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	1.717092
F2	C19	1.331993
O3	C15	1.197556
O4	C16	1.198220
O5	C28	1.398512
O5	C20	1.344267
O6	C29	1.317348
O6	C26	1.433546
O7	C29	1.199933
N8	C17	1.403300
N8	C15	1.398178
N8	C16	1.395738
C9	C11	1.529960
C9	H30	1.093960
C9	C10	1.529222
C9	H31	1.090959
C10	H32	1.093967
C10	C12	1.530119
C10	H33	1.091011
C11	C13	1.484669
C11	H35	1.094675
C11	H34	1.092064
C12	H37	1.094911
C12	H36	1.092334
C12	C14	1.483960
C13	C15	1.487223
C13	C14	1.332419
C14	C16	1.486767
C17	C19	1.381959
C17	C18	1.389167
C18	H38	1.081450
C18	C20	1.387272
C19	C22	1.379982
C20	C24	1.397415
C21	C25	1.523191
C21	H40	1.092461
C21	C23	1.524492
C21	H39	1.094539
C22	H43	1.081065
C22	C24	1.381890
C23	C26	1.513434
C23	H41	1.094738
C23	H42	1.093884
C25	H44	1.094234
C25	H45	1.094669
C25	C27	1.521938
C26	H47	1.093092
C26	H46	1.092673
C27	H49	1.090378
C27	H50	1.091477
C27	H48	1.090468
C28	C29	1.523972
C28	H51	1.092021
C28	H52	1.095548

Total SCF energy

	Value	Units
Total Energy	-1805.18707815	Eh
Nuclear Repulsion	3127.08250857	Eh
Electronic Energy	-4932.26958672	Eh
One Electron Energy	-8692.06918044	Eh
Two Electron Energy	3759.79959372	Eh
Potential Energy	-3604.20411639	Eh
Kinetic Energy	1799.01703824	Eh
Virial Ratio	2.00342967
Dispersion correction	-0.030984532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.92746	17.71038	-1.21708
y	5.75774	-5.78994	-0.03221
z	29.48788	-28.79801	0.68987
μ [Debye]			3.55691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18707815	Eh
Final Single Point Energy	-1805.21806268
Nuclear Repulsion	3127.08250857	Eh
Dispersion correction	-0.030984532	Eh

Report data

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