FENOFIBRATE_2

Title:	FENOFIBRATE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285990
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_2
Cl	7.757537	-1.967533	-0.095168
O	-2.285111	-0.176717	-0.181285
O	-5.794771	-0.175670	-0.068482
O	-4.267569	-1.731203	-0.615695
O	3.167696	2.798156	0.236049
C	-3.545037	0.477419	0.100052
C	-3.672652	0.803802	1.583404
C	-3.766485	1.662009	-0.832342
C	-4.564150	-0.633156	-0.246470
C	-6.903232	-1.089128	-0.322739
C	-1.082909	0.323223	-0.074012
C	-0.056860	-0.568328	-0.467839
C	-0.739924	1.618089	0.375109
C	1.608914	1.098021	0.058976
C	-7.116934	-1.960639	0.896980
C	-8.089991	-0.216094	-0.660595
C	1.248587	-0.195181	-0.402446
C	0.572946	1.989018	0.427430
C	2.948802	1.511880	0.114888
C	4.109515	0.632161	0.043161
C	5.232713	1.029292	-0.691882
C	4.138006	-0.578506	0.740823
C	6.351662	0.225704	-0.745950
C	5.264101	-1.374860	0.706574
C	6.364524	-0.973681	-0.041805
H	-3.002549	1.602495	1.892832
H	-3.462472	-0.081233	2.183643
H	-4.691931	1.123331	1.787447
H	-3.622809	1.358499	-1.869101
H	-3.097427	2.491704	-0.616421
H	-4.788121	2.015745	-0.716322
H	-6.617579	-1.703042	-1.177138
H	-0.353323	-1.541061	-0.834451
H	-1.496814	2.318622	0.683617
H	-7.354881	-1.348419	1.768067
H	-6.232957	-2.559869	1.110017
H	-7.950178	-2.640768	0.720944
H	-8.348465	0.428302	0.180517
H	-7.882644	0.408619	-1.528646
H	-8.952608	-0.841487	-0.888801
H	2.012082	-0.878342	-0.747778
H	0.828053	2.978142	0.782347
H	5.217055	1.946733	-1.269313
H	3.292150	-0.876279	1.345979
H	7.211674	0.515261	-1.333193
H	5.299542	-2.301933	1.261259
H	4.100055	2.983250	0.396272

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	1.712038
O2	C6	1.447224
O2	C11	1.306422
O3	C10	1.458677
O3	C9	1.324916
O4	C9	1.195824
O5	C19	1.310382
O5	H47	0.963963
C6	C9	1.546624
C6	C7	1.524187
C6	C8	1.523697
C7	H27	1.089839
C7	H26	1.087517
C7	H28	1.087503
C8	H29	1.089785
C8	H30	1.087499
C8	H31	1.087350
C10	C15	1.514237
C10	C16	1.511533
C10	H32	1.090177
C11	C12	1.415182
C11	C13	1.412808
C12	C17	1.359304
C12	H33	1.080974
C13	C18	1.365267
C13	H34	1.076479
C14	C17	1.419548
C14	C18	1.415226
C14	C19	1.403462
C15	H35	1.090974
C15	H37	1.089890
C15	H36	1.088980
C16	H38	1.090653
C16	H40	1.089634
C16	H39	1.089390
C17	H41	1.081151
C18	H42	1.081394
C19	C20	1.458185
C20	C21	1.399848
C20	C22	1.397590
C21	C23	1.378667
C21	H43	1.084145
C22	C24	1.379653
C22	H44	1.081829
C23	C25	1.390867
C23	H45	1.080888
C24	C25	1.389945
C24	H46	1.080924

Total SCF energy

	Value	Units
Total Energy	-1536.35860975	Eh
Nuclear Repulsion	2159.31055766	Eh
Electronic Energy	-3695.66916741	Eh
One Electron Energy	-6368.00385966	Eh
Two Electron Energy	2672.33469225	Eh
Potential Energy	-3066.55873598	Eh
Kinetic Energy	1530.20012623	Eh
Virial Ratio	2.00402463
Dispersion correction	-0.022281982	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-60.43175	62.20405	1.77230
y	8.11538	-6.03073	2.08465
z	3.24623	-2.75412	0.49212
μ [Debye]			7.06647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.35860975	Eh
Final Single Point Energy	-1536.38433248
Nuclear Repulsion	2159.31055766	Eh
Zero point vibrational energy	0.38543498	Eh
Dispersion correction	-0.022281982	Eh


Total enthalpy	-1535.9733651	Eh
Final Gibbs free energy	-1536.05051941	Eh

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