flumiclorac-pentyl_CONF9_gas

Title:	flumiclorac-pentyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364056
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_CONF9_gas
Cl	3.970146	2.146986	-0.888600
F	-0.653572	2.719454	0.990372
O	-1.312918	-1.560050	0.771349
O	-2.727892	2.276546	-1.237649
O	2.803536	-0.183821	-2.063648
O	2.626853	-2.119509	-0.267454
O	1.557874	-3.493447	-1.681088
N	-1.642220	0.479184	-0.269138
C	-5.821009	-1.611587	0.205194
C	-6.267585	-0.151471	0.285671
C	-4.411950	-1.808220	0.768604
C	-5.361794	0.768692	-0.535310
C	-3.526752	-0.723815	0.274162
C	-3.942487	0.401779	-0.305074
C	-2.041036	-0.717729	0.325162
C	-2.756847	1.217012	-0.683015
C	-0.309081	0.885621	-0.432034
C	0.557935	0.140493	-1.220947
C	0.161086	2.020031	0.201593
C	1.889522	0.503519	-1.357938
C	2.106278	-0.770390	2.261400
C	1.468654	2.431203	0.041774
C	2.714176	-2.160840	2.115229
C	2.327919	1.671306	-0.728741
C	2.408095	-0.130020	3.610212
C	2.256057	-2.901053	0.877630
C	1.866320	1.288257	3.713253
C	2.473255	-1.461313	-2.528786
C	2.155582	-2.481440	-1.441920
H	-6.525049	-2.249707	0.740751
H	-5.838991	-1.937846	-0.838471
H	-7.298608	-0.054591	-0.056771
H	-6.256002	0.172660	1.330100
H	-4.425629	-1.795065	1.863151
H	-4.007914	-2.784055	0.490373
H	-5.587934	0.685060	-1.603264
H	-5.527785	1.817586	-0.280141
H	0.160714	-0.737260	-1.712696
H	1.023046	-0.828313	2.118537
H	2.482047	-0.121915	1.466581
H	2.433354	-2.779842	2.973408
H	3.806214	-2.098175	2.131298
H	1.820781	3.325630	0.536203
H	1.984294	-0.745459	4.409678
H	3.489412	-0.119952	3.778343
H	2.717547	-3.888951	0.809683
H	1.171981	-3.033279	0.884997
H	2.330763	1.938483	2.970167
H	0.788947	1.315566	3.541355
H	2.055624	1.721865	4.695436
H	3.346451	-1.811618	-3.082765
H	1.636628	-1.449263	-3.235434

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	1.717188
F2	C19	1.332303
O3	C15	1.199476
O4	C16	1.196273
O5	C20	1.343832
O5	C28	1.399080
O6	C29	1.316230
O6	C26	1.435102
O7	C29	1.199423
N8	C16	1.399313
N8	C17	1.403206
N8	C15	1.394578
C9	C10	1.529001
C9	H31	1.093620
C9	C11	1.530210
C9	H30	1.090729
C10	H32	1.090716
C10	H33	1.093630
C10	C12	1.530087
C11	H35	1.092205
C11	H34	1.094712
C11	C13	1.484582
C12	H37	1.092173
C12	H36	1.094833
C12	C14	1.483936
C13	C15	1.486604
C13	C14	1.332408
C14	C16	1.487678
C17	C18	1.388998
C17	C19	1.381820
C18	H38	1.081689
C18	C20	1.386967
C19	C22	1.379978
C20	C24	1.397071
C21	C23	1.524551
C21	H40	1.092456
C21	C25	1.523306
C21	H39	1.094146
C22	C24	1.381837
C22	H43	1.080950
C23	H41	1.094758
C23	H42	1.093953
C23	C26	1.513089
C25	H44	1.094312
C25	H45	1.094356
C25	C27	1.521725
C26	H47	1.092135
C26	H46	1.092489
C27	H48	1.091182
C27	H50	1.090200
C27	H49	1.091342
C28	H51	1.091823
C28	C29	1.524091
C28	H52	1.095190

Total SCF energy

	Value	Units
Total Energy	-1805.18707951	Eh
Nuclear Repulsion	3136.19526229	Eh
Electronic Energy	-4941.38234180	Eh
One Electron Energy	-8710.39783456	Eh
Two Electron Energy	3769.01549276	Eh
Potential Energy	-3604.21462860	Eh
Kinetic Energy	1799.02754908	Eh
Virial Ratio	2.00342381
Dispersion correction	-0.031390984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72683	16.50093	-1.22590
y	-19.72560	19.13850	-0.58710
z	22.59319	-22.16581	0.42738
μ [Debye]			3.62165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18707951	Eh
Final Single Point Energy	-1805.2184705
Nuclear Repulsion	3136.19526229	Eh
Dispersion correction	-0.031390984	Eh

Report data

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