flumiclorac-pentyl_CONF145_gas

Title:	flumiclorac-pentyl_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364182
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_CONF145_gas
Cl	4.106526	2.260262	0.552239
F	-0.652839	2.579483	-1.036791
O	-1.204726	-1.561509	-0.534674
O	-2.565981	2.328140	1.406508
O	3.067204	0.045707	2.032959
O	2.773131	-1.819346	0.217187
O	2.053473	-3.354986	1.690799
N	-1.506158	0.483372	0.500432
C	-5.715976	-1.561444	0.077728
C	-6.140244	-0.095841	-0.023608
C	-4.309015	-1.788800	-0.480046
C	-5.220147	0.821447	0.784352
C	-3.407462	-0.707805	-0.008245
C	-3.806596	0.433199	0.552956
C	-1.922303	-0.713959	-0.080276
C	-2.609745	1.247772	0.895178
C	-0.173133	0.919778	0.544729
C	0.759554	0.270379	1.341363
C	0.232941	1.983648	-0.238843
C	2.092665	0.655605	1.336094
C	1.342205	-2.042616	-3.233594
C	1.540830	2.421698	-0.223146
C	2.006665	-1.446896	-1.999058
C	2.466102	1.753618	0.558072
C	1.067487	-1.017158	-4.331033
C	2.240424	-2.493827	-0.930910
C	0.086406	0.074544	-3.924017
C	2.846958	-1.255833	2.501358
C	2.505752	-2.277794	1.421824
H	-5.741517	-1.872758	1.126109
H	-6.428946	-2.196160	-0.450703
H	-6.123824	0.213900	-1.072716
H	-7.170014	0.021418	0.317290
H	-3.919730	-2.764997	-0.182536
H	-4.321407	-1.796831	-1.574825
H	-5.372808	1.869471	0.517513
H	-5.444494	0.752852	1.853788
H	0.415638	-0.557098	1.947495
H	0.398843	-2.514931	-2.941674
H	1.972700	-2.839645	-3.640676
H	1.372463	-0.665499	-1.575638
H	2.954449	-0.974751	-2.274680
H	1.841558	3.260878	-0.834719
H	2.009936	-0.562657	-4.650607
H	0.674971	-1.540707	-5.206293
H	1.305731	-2.992050	-0.668353
H	2.951379	-3.257315	-1.256906
H	-0.848894	-0.354506	-3.559805
H	0.482542	0.710739	-3.132429
H	-0.152561	0.723091	-4.767265
H	2.064091	-1.301716	3.266820
H	3.775826	-1.559595	2.987961

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	1.716891
F2	C19	1.332797
O3	C15	1.199890
O4	C16	1.196064
O5	C28	1.400683
O5	C20	1.344367
O6	C29	1.316365
O6	C26	1.434165
O7	C29	1.198852
N8	C17	1.403342
N8	C16	1.399298
N8	C15	1.394274
C9	C10	1.529138
C9	H30	1.093925
C9	C11	1.530471
C9	H31	1.091068
C10	H33	1.091049
C10	H32	1.094000
C10	C12	1.529966
C11	H34	1.092253
C11	H35	1.094879
C11	C13	1.484569
C12	C14	1.484051
C12	H37	1.094865
C12	H36	1.092183
C13	C15	1.486917
C13	C14	1.332721
C14	C16	1.487648
C17	C19	1.382281
C17	C18	1.387894
C18	H38	1.081847
C18	C20	1.387664
C19	C22	1.379387
C20	C24	1.396569
C21	C23	1.523308
C21	H40	1.094758
C21	C25	1.526894
C21	H39	1.094637
C22	C24	1.383026
C22	H43	1.081056
C23	C26	1.513819
C23	H42	1.094159
C23	H41	1.091823
C25	H44	1.094033
C25	H45	1.092819
C25	C27	1.523153
C26	H46	1.091244
C26	H47	1.092998
C27	H50	1.090314
C27	H48	1.091568
C27	H49	1.090082
C28	C29	1.525195
C28	H52	1.091719
C28	H51	1.095864

Total SCF energy

	Value	Units
Total Energy	-1805.18375208	Eh
Nuclear Repulsion	3139.24644781	Eh
Electronic Energy	-4944.43019989	Eh
One Electron Energy	-8716.42194951	Eh
Two Electron Energy	3771.99174962	Eh
Potential Energy	-3604.20373612	Eh
Kinetic Energy	1799.01998404	Eh
Virial Ratio	2.00342618
Dispersion correction	-0.031248398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03187	24.64559	-1.38628
y	-23.88055	23.40390	-0.47664
z	-23.53586	23.11530	-0.42056
μ [Debye]			3.87640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18375208	Eh
Final Single Point Energy	-1805.21500047
Nuclear Repulsion	3139.24644781	Eh
Dispersion correction	-0.031248398	Eh

Report data

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