flumiclorac-pentyl_CONF228_gas

Title:	flumiclorac-pentyl_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364144
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_CONF228_gas
Cl	4.059722	-2.770574	-0.108838
F	-0.720381	-2.828924	-1.665945
O	-2.605462	-2.928999	0.884482
O	-1.224087	1.218927	-0.395233
O	3.047830	-0.850404	1.741598
O	2.523844	1.572479	0.824018
O	1.874949	2.343632	2.827946
N	-1.541808	-0.988193	0.216328
C	-6.171256	-0.154942	0.276149
C	-5.649837	1.240627	0.620575
C	-5.230277	-1.254928	0.772549
C	-4.299897	1.522306	-0.041832
C	-3.824842	-0.875867	0.484615
C	-3.418071	0.338737	0.117743
C	-2.642603	-1.776088	0.567977
C	-1.944214	0.314935	-0.073496
C	-0.214158	-1.439453	0.156630
C	0.729981	-0.938813	1.043243
C	0.176297	-2.357759	-0.799568
C	2.061704	-1.316507	0.958240
C	1.317705	3.508119	-2.145719
C	1.486214	-2.785944	-0.877043
C	1.964980	2.384725	-1.345695
C	2.422529	-2.262003	-0.005337
C	1.279429	3.222204	-3.641433
C	1.975581	2.703205	0.132352
C	0.635136	4.346574	-4.438455
C	2.763564	0.139372	2.687181
C	2.333168	1.487489	2.123041
H	-7.165055	-0.301052	0.701338
H	-6.282558	-0.240345	-0.808640
H	-6.375006	1.997626	0.318418
H	-5.542510	1.329577	1.705609
H	-5.347897	-1.411674	1.849779
H	-5.466230	-2.215107	0.308032
H	-4.428310	1.740017	-1.107077
H	-3.826762	2.408545	0.386697
H	0.387195	-0.236949	1.791171
H	1.853920	4.447649	-1.971632
H	0.296661	3.666505	-1.784402
H	2.985843	2.212920	-1.698884
H	1.408993	1.457626	-1.503123
H	1.777729	-3.511335	-1.623668
H	2.296503	3.050035	-4.005450
H	0.734329	2.290236	-3.814291
H	2.579648	3.588501	0.349105
H	0.961897	2.893967	0.490831
H	0.615642	4.121692	-5.504942
H	-0.394056	4.517789	-4.119390
H	1.177622	5.284574	-4.310646
H	3.686143	0.286357	3.251734
H	2.002293	-0.178894	3.408821

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	1.717486
F2	C19	1.332905
O3	C15	1.196143
O4	C16	1.199708
O5	C28	1.398067
O5	C20	1.342887
O6	C26	1.434411
O6	C29	1.315690
O7	C29	1.199932
N8	C17	1.403515
N8	C15	1.398637
N8	C16	1.394300
C9	C10	1.529091
C9	H31	1.093823
C9	C11	1.530302
C9	H30	1.090766
C10	C12	1.529858
C10	H33	1.093952
C10	H32	1.090970
C11	C13	1.483860
C11	H34	1.094910
C11	H35	1.092426
C12	H37	1.092206
C12	C14	1.484559
C12	H36	1.094822
C13	C15	1.488300
C13	C14	1.332412
C14	C16	1.486403
C17	C19	1.382048
C17	C18	1.388568
C18	C20	1.386854
C18	H38	1.081440
C19	C22	1.380300
C20	C24	1.397368
C21	H39	1.095696
C21	C25	1.523277
C21	C23	1.523489
C21	H40	1.094608
C22	H43	1.081028
C22	C24	1.382415
C23	H41	1.093810
C23	C26	1.512007
C23	H42	1.092437
C25	C27	1.521370
C25	H45	1.093425
C25	H44	1.093888
C26	H46	1.093448
C26	H47	1.091995
C27	H50	1.091087
C27	H49	1.091033
C27	H48	1.090113
C28	H51	1.091548
C28	C29	1.523455
C28	H52	1.096171

Total SCF energy

	Value	Units
Total Energy	-1805.18713752	Eh
Nuclear Repulsion	3052.08373580	Eh
Electronic Energy	-4857.27087332	Eh
One Electron Energy	-8542.04603707	Eh
Two Electron Energy	3684.77516375	Eh
Potential Energy	-3604.20910925	Eh
Kinetic Energy	1799.02197172	Eh
Virial Ratio	2.00342695
Dispersion correction	-0.027575625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.20747	22.85268	-1.35480
y	42.80851	-42.10363	0.70487
z	-14.93946	14.71027	-0.22919
μ [Debye]			3.92529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18713752	Eh
Final Single Point Energy	-1805.21471315
Nuclear Repulsion	3052.0837358	Eh
Dispersion correction	-0.027575625	Eh

Report data

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