flumiclorac-pentyl_CONF106_gas

Title:	flumiclorac-pentyl_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364204
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_CONF106_gas
Cl	4.160625	2.832455	1.085416
F	-0.608962	3.475589	-0.367259
O	-1.345533	1.028118	-2.075904
O	-2.011322	0.390972	2.384796
O	3.223079	0.216880	1.734176
O	2.857788	-1.595185	-0.163516
O	2.825858	-3.308465	1.284535
N	-1.332341	0.894834	0.232527
C	-5.288562	-1.085459	-1.322764
C	-5.790755	-0.588643	0.033321
C	-4.212498	-0.165759	-1.902221
C	-4.673347	-0.555401	1.078207
C	-3.245345	0.190291	-0.834687
C	-3.441830	0.007193	0.470428
C	-1.888259	0.760351	-1.042152
C	-2.221633	0.435684	1.206215
C	-0.032908	1.365274	0.476020
C	0.927191	0.527845	1.026729
C	0.314162	2.659597	0.139140
C	2.228446	0.961249	1.221726
C	0.206415	-2.189410	-1.277717
C	1.602976	3.118243	0.319765
C	1.401756	-3.115279	-1.486734
C	2.552871	2.271216	0.859290
C	-1.097867	-2.753236	-1.838990
C	2.756485	-2.447710	-1.311438
C	-1.209656	-2.631805	-3.352306
C	2.982148	-1.096547	2.147265
C	2.879079	-2.135560	1.037593
H	-4.875410	-2.092515	-1.209751
H	-6.120531	-1.169052	-2.023400
H	-6.203198	0.417680	-0.083092
H	-6.607768	-1.219264	0.386526
H	-3.694180	-0.640910	-2.738610
H	-4.658224	0.747434	-2.309628
H	-4.967938	0.030224	1.951981
H	-4.462352	-1.561559	1.455107
H	0.627495	-0.477949	1.280259
H	0.398255	-1.208314	-1.722827
H	0.078373	-2.016970	-0.206447
H	1.398840	-3.508548	-2.508361
H	1.314414	-3.981310	-0.829040
H	1.862731	4.131416	0.046836
H	-1.204159	-3.799455	-1.535944
H	-1.940052	-2.227908	-1.379869
H	3.552552	-3.195288	-1.285121
H	2.951075	-1.772270	-2.143691
H	-2.147451	-3.052916	-3.716241
H	-1.171322	-1.585455	-3.659052
H	-0.402917	-3.155607	-3.867112
H	2.091268	-1.181487	2.782032
H	3.831228	-1.376031	2.772521

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	1.717846
F2	C19	1.332081
O3	C15	1.197871
O4	C16	1.198033
O5	C20	1.343869
O5	C28	1.397777
O6	C29	1.317240
O6	C26	1.433453
O7	C29	1.199800
N8	C16	1.396326
N8	C15	1.397117
N8	C17	1.403256
C9	H30	1.094362
C9	C10	1.529049
C9	H31	1.090895
C9	C11	1.529553
C10	C12	1.530194
C10	H33	1.090847
C10	H32	1.093777
C11	C13	1.483841
C11	H35	1.094794
C11	H34	1.092689
C12	H36	1.092347
C12	C14	1.484096
C12	H37	1.094955
C13	C15	1.486503
C13	C14	1.332463
C14	C16	1.487907
C17	C19	1.381744
C17	C18	1.387933
C18	C20	1.385326
C18	H38	1.079684
C19	C22	1.379863
C20	C24	1.397364
C21	H39	1.094292
C21	C23	1.526356
C21	H40	1.092589
C21	C25	1.527769
C22	H43	1.080964
C22	C24	1.382332
C23	H42	1.090963
C23	C26	1.520417
C23	H41	1.094710
C25	H44	1.094399
C25	C27	1.522290
C25	H45	1.093635
C26	H47	1.089371
C26	H46	1.092377
C27	H50	1.090973
C27	H49	1.091060
C27	H48	1.090524
C28	H51	1.097183
C28	H52	1.090868
C28	C29	1.523661

Total SCF energy

	Value	Units
Total Energy	-1805.18210650	Eh
Nuclear Repulsion	3140.46697240	Eh
Electronic Energy	-4945.64907890	Eh
One Electron Energy	-8718.47171770	Eh
Two Electron Energy	3772.82263880	Eh
Potential Energy	-3604.20569281	Eh
Kinetic Energy	1799.02358631	Eh
Virial Ratio	2.00342326
Dispersion correction	-0.032576734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.06596	31.68830	-1.37766
y	-39.54514	38.77568	-0.76946
z	-20.90806	20.25366	-0.65440
μ [Debye]			4.34213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1821065	Eh
Final Single Point Energy	-1805.21468324
Nuclear Repulsion	3140.4669724	Eh
Dispersion correction	-0.032576734	Eh

Report data

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