flumiclorac-pentyl_CONF15_gas

Title:	flumiclorac-pentyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364178
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_CONF15_gas
Cl	4.153559	2.759724	0.682993
F	-0.837819	3.236030	1.034111
O	-1.436857	0.893981	-2.639793
O	-1.966225	0.578538	1.874141
O	3.451418	0.466103	-0.868355
O	3.107810	-1.831996	0.422677
O	2.368943	-2.871418	-1.431711
N	-1.343168	0.907195	-0.329842
C	-5.693431	-0.352419	-1.594897
C	-5.569159	-1.129400	-0.284074
C	-4.339134	-0.181931	-2.286214
C	-4.683023	-0.398437	0.725984
C	-3.314433	0.195094	-1.280921
C	-3.469711	0.108844	0.039378
C	-1.946989	0.702391	-1.572996
C	-2.216027	0.550869	0.703528
C	-0.033957	1.368470	-0.131807
C	1.049616	0.660945	-0.639611
C	0.195651	2.524002	0.589275
C	2.350011	1.083511	-0.408217
C	0.323998	-2.247587	1.621799
C	1.480672	2.955088	0.852326
C	1.680385	-2.531053	2.258166
C	2.551025	2.235864	0.357113
C	-0.332028	-3.443578	0.943360
C	2.787117	-2.923533	1.298231
C	-1.686183	-3.090687	0.345066
C	3.298774	-0.691245	-1.635657
C	2.850529	-1.927722	-0.867471
H	-6.390156	-0.855979	-2.266518
H	-6.118239	0.634519	-1.390237
H	-6.556396	-1.302866	0.146293
H	-5.140457	-2.115243	-0.487283
H	-4.033835	-1.111439	-2.777662
H	-4.391522	0.567928	-3.078570
H	-5.220280	0.439892	1.181410
H	-4.401478	-1.053798	1.553545
H	0.840941	-0.229455	-1.216279
H	0.420781	-1.424474	0.908951
H	-0.343023	-1.866422	2.399662
H	1.584203	-3.348636	2.980200
H	2.001359	-1.657848	2.831324
H	1.643495	3.852867	1.431878
H	0.311521	-3.834654	0.152005
H	-0.453714	-4.252995	1.670097
H	3.703489	-3.135014	1.850997
H	2.530645	-3.811227	0.720365
H	-2.161854	-3.958637	-0.111779
H	-2.366742	-2.699384	1.103927
H	-1.585616	-2.329566	-0.431008
H	4.285171	-0.905490	-2.053705
H	2.620306	-0.548733	-2.483211

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	1.717190
F2	C19	1.331512
O3	C15	1.197914
O4	C16	1.197289
O5	C28	1.396963
O5	C20	1.343881
O6	C26	1.435581
O6	C29	1.319030
O7	C29	1.200356
N8	C16	1.398823
N8	C15	1.397131
N8	C17	1.402150
C9	C11	1.530067
C9	H31	1.093798
C9	C10	1.528856
C9	H30	1.090905
C10	H32	1.090845
C10	H33	1.094059
C10	C12	1.529628
C11	C13	1.484175
C11	H35	1.092182
C11	H34	1.094858
C12	H37	1.092530
C12	H36	1.094922
C12	C14	1.483539
C13	C15	1.487468
C13	C14	1.332194
C14	C16	1.486003
C17	C19	1.381280
C17	C18	1.390175
C18	C20	1.386770
C18	H38	1.081158
C19	C22	1.380692
C20	C24	1.397875
C21	C25	1.523497
C21	C23	1.524828
C21	H39	1.093176
C21	H40	1.093286
C22	H43	1.080925
C22	C24	1.381367
C23	C26	1.516698
C23	H42	1.092713
C23	H41	1.095000
C25	H44	1.092400
C25	C27	1.521914
C25	H45	1.094582
C26	H46	1.090877
C26	H47	1.089820
C27	H49	1.091856
C27	H50	1.091655
C27	H48	1.090095
C28	H51	1.092540
C28	H52	1.094978
C28	C29	1.523125

Total SCF energy

	Value	Units
Total Energy	-1805.18508358	Eh
Nuclear Repulsion	3151.85877319	Eh
Electronic Energy	-4957.04385677	Eh
One Electron Energy	-8741.53057555	Eh
Two Electron Energy	3784.48671878	Eh
Potential Energy	-3604.20986880	Eh
Kinetic Energy	1799.02478522	Eh
Virial Ratio	2.00342424
Dispersion correction	-0.032815236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.89715	30.83195	-1.06520
y	-40.16957	39.29708	-0.87249
z	1.10527	-0.93175	0.17352
μ [Debye]			3.52752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18508358	Eh
Final Single Point Energy	-1805.21789881
Nuclear Repulsion	3151.85877319	Eh
Dispersion correction	-0.032815236	Eh

Report data

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