flumiclorac-pentyl_CONF200_gas

Title:	flumiclorac-pentyl_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364155
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_CONF200_gas
Cl	4.104851	2.373087	0.870796
F	-0.611118	2.856950	-0.789479
O	-1.141838	-1.348885	-0.741875
O	-2.589289	2.259603	1.631892
O	3.043919	0.009621	2.079368
O	2.727051	-1.778668	0.182991
O	1.999451	-3.366746	1.594830
N	-1.490685	0.579251	0.485269
C	-5.627138	-1.586084	-0.046981
C	-6.112132	-0.137806	0.020875
C	-4.229432	-1.692105	-0.660643
C	-5.206016	0.727277	0.900292
C	-3.359049	-0.629711	-0.097179
C	-3.785076	0.427371	0.593492
C	-1.877287	-0.571908	-0.198800
C	-2.609254	1.246704	0.995908
C	-0.163976	1.023183	0.604654
C	0.753242	0.295750	1.351058
C	0.253619	2.169625	-0.044649
C	2.083084	0.683369	1.424608
C	1.424506	-1.966994	-3.322010
C	1.558779	2.606222	0.053747
C	2.053003	-1.385253	-2.062943
C	2.468780	1.860661	0.779487
C	1.174409	-0.911475	-4.391900
C	2.220974	-2.436153	-0.987083
C	0.544865	-1.486368	-5.651749
C	2.790921	-1.304288	2.490441
C	2.455554	-2.280998	1.368807
H	-5.609674	-2.009895	0.961228
H	-6.329249	-2.190076	-0.623361
H	-6.138408	0.281633	-0.988880
H	-7.135129	-0.102092	0.397911
H	-3.792514	-2.676787	-0.480269
H	-4.273913	-1.583651	-1.749153
H	-5.410033	1.789943	0.752337
H	-5.395567	0.534938	1.961335
H	0.397140	-0.592075	1.856319
H	0.474566	-2.445419	-3.064032
H	2.065395	-2.755568	-3.731496
H	1.415427	-0.587144	-1.674888
H	3.020767	-0.934273	-2.300346
H	1.868804	3.509861	-0.452023
H	0.526241	-0.133021	-3.979139
H	2.116929	-0.416897	-4.644702
H	1.265180	-2.911019	-0.760178
H	2.923082	-3.217462	-1.289569
H	1.188166	-2.240242	-6.108286
H	-0.412380	-1.962250	-5.432783
H	0.364609	-0.712969	-6.398614
H	1.991774	-1.364390	3.237786
H	3.703812	-1.643920	2.983069

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	1.716871
F2	C19	1.332275
O3	C15	1.199795
O4	C16	1.196177
O5	C28	1.399766
O5	C20	1.343820
O6	C26	1.434390
O6	C29	1.316133
O7	C29	1.199152
N8	C17	1.404096
N8	C16	1.399086
N8	C15	1.393764
C9	C10	1.528834
C9	H31	1.090862
C9	H30	1.093804
C9	C11	1.530165
C10	H32	1.093721
C10	H33	1.090850
C10	C12	1.530617
C11	H35	1.094804
C11	C13	1.484500
C11	H34	1.092259
C12	H36	1.092141
C12	H37	1.094868
C12	C14	1.484298
C13	C15	1.486367
C13	C14	1.332647
C14	C16	1.488557
C17	C19	1.382139
C17	C18	1.388368
C18	C20	1.387133
C18	H38	1.081818
C19	C22	1.379761
C20	C24	1.396767
C21	C23	1.522722
C21	H40	1.095567
C21	C25	1.523592
C21	H39	1.094454
C22	C24	1.382267
C22	H43	1.080964
C23	C26	1.513301
C23	H42	1.093760
C23	H41	1.092734
C25	H44	1.093839
C25	H45	1.094011
C25	C27	1.521199
C26	H46	1.091112
C26	H47	1.093114
C27	H48	1.091141
C27	H49	1.091205
C27	H50	1.090159
C28	H51	1.095798
C28	C29	1.524630
C28	H52	1.091514

Total SCF energy

	Value	Units
Total Energy	-1805.18568206	Eh
Nuclear Repulsion	3088.85056447	Eh
Electronic Energy	-4894.03624653	Eh
One Electron Energy	-8615.59620847	Eh
Two Electron Energy	3721.55996193	Eh
Potential Energy	-3604.21128408	Eh
Kinetic Energy	1799.02560202	Eh
Virial Ratio	2.00342412
Dispersion correction	-0.028923344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.66266	23.29615	-1.36651
y	-28.29626	27.80107	-0.49518
z	-29.22023	28.77482	-0.44541
μ [Debye]			3.86398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18568206	Eh
Final Single Point Energy	-1805.21460541
Nuclear Repulsion	3088.85056447	Eh
Dispersion correction	-0.028923344	Eh

Report data

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