FENOFIBRATE_3

Title:	FENOFIBRATE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285989
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H22ClO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

47
FENOFIBRATE_3
Cl	7.690668	-2.057192	0.080412
O	-2.290773	-0.122414	-0.278240
O	-5.787342	-0.172738	0.026838
O	-4.295939	-1.578232	-0.894970
O	3.290130	2.798912	0.028593
C	-3.531511	0.475383	0.157809
C	-3.588658	0.572935	1.677834
C	-3.796127	1.788419	-0.569152
C	-4.569553	-0.570902	-0.311526
C	-6.905772	-1.043430	-0.317918
C	-1.079745	0.363220	-0.155841
C	-0.076843	-0.455043	-0.718183
C	-0.708258	1.574907	0.461216
C	1.622122	1.119640	-0.042604
C	-7.031270	-2.128087	0.731218
C	-8.117677	-0.144967	-0.410269
C	1.236477	-0.095345	-0.654184
C	0.611894	1.939243	0.498403
C	2.984078	1.528383	-0.005038
C	4.118875	0.641056	0.004510
C	5.350442	1.082402	-0.503347
C	4.024047	-0.642749	0.561173
C	6.445554	0.250471	-0.490812
C	5.123568	-1.470909	0.592022
C	6.327890	-1.025258	0.056112
H	-2.896488	1.313223	2.072733
H	-3.359468	-0.393248	2.126874
H	-4.593754	0.861011	1.976585
H	-3.699894	1.649781	-1.645817
H	-3.117532	2.579281	-0.257261
H	-4.811180	2.113654	-0.353491
H	-6.675951	-1.485022	-1.287805
H	-0.390142	-1.366015	-1.208876
H	-1.441595	2.214473	0.921945
H	-7.213702	-1.690977	1.714014
H	-6.131116	-2.739616	0.771709
H	-7.870091	-2.779815	0.487326
H	-8.322287	0.329684	0.550094
H	-7.973682	0.631655	-1.160547
H	-8.990059	-0.733764	-0.692389
H	1.981442	-0.719915	-1.127733
H	0.869469	2.852431	1.024500
H	5.433958	2.072587	-0.929368
H	3.099150	-0.973499	1.013296
H	7.392304	0.575276	-0.898558
H	5.063119	-2.454128	1.036531
H	2.519991	3.358502	-0.123325

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.709574
O2	C6	1.444621
O2	C11	1.310500
O3	C10	1.458714
O3	C9	1.325155
O4	C9	1.195820
O5	C19	1.307304
O5	H47	0.964020
C6	C9	1.546777
C6	C7	1.524224
C6	C8	1.523994
C7	H27	1.089805
C7	H26	1.087691
C7	H28	1.087409
C8	H29	1.089811
C8	H30	1.087764
C8	H31	1.087483
C10	C15	1.514238
C10	C16	1.511449
C10	H32	1.090184
C11	C12	1.411239
C11	C13	1.409591
C12	C17	1.363190
C12	H33	1.081113
C13	C18	1.370009
C13	H34	1.076615
C14	C19	1.422465
C14	C17	1.413839
C14	C18	1.408900
C15	H35	1.090979
C15	H37	1.089887
C15	H36	1.088983
C16	H38	1.090622
C16	H40	1.089644
C16	H39	1.089400
C17	H41	1.081346
C18	H42	1.084913
C19	C20	1.440557
C20	C21	1.403375
C20	C22	1.402505
C21	C23	1.375331
C21	H43	1.081173
C22	C24	1.376861
C22	H44	1.081316
C23	C25	1.393002
C23	H45	1.080782
C24	C25	1.391473
C24	H46	1.080723

Total SCF energy

	Value	Units
Total Energy	-1536.35659789	Eh
Nuclear Repulsion	2160.00898147	Eh
Electronic Energy	-3696.36557935	Eh
One Electron Energy	-6369.30498579	Eh
Two Electron Energy	2672.93940643	Eh
Potential Energy	-3066.55312337	Eh
Kinetic Energy	1530.19652548	Eh
Virial Ratio	2.00402567
Dispersion correction	-0.022240934	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-61.47501	62.75895	1.28394
y	8.08069	-5.89443	2.18627
z	3.86522	-3.44969	0.41552
μ [Debye]			6.53046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.35659789	Eh
Final Single Point Energy	-1536.38229475
Nuclear Repulsion	2160.00898147	Eh
Zero point vibrational energy	0.38540785	Eh
Dispersion correction	-0.022240934	Eh


Total enthalpy	-1535.9713924	Eh
Final Gibbs free energy	-1536.04852062	Eh

Report data

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