FENOFIBRATE_1

Title:	FENOFIBRATE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285991
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_1
Cl	-7.741955	-1.983104	0.047487
O	2.370178	-0.093931	-0.608492
O	5.702900	-0.192333	0.329520
O	4.501715	-0.963122	-1.356015
O	-3.140187	2.828491	0.149261
C	3.354365	0.287069	0.355759
C	3.536111	1.799782	0.449227
C	3.107846	-0.349147	1.721434
C	4.600897	-0.325355	-0.255538
C	6.979400	-0.792232	-0.217467
C	1.047993	0.325303	-0.440960
C	0.164496	-0.486195	0.246488
C	0.637759	1.512627	-1.024088
C	-1.585627	1.112304	-0.187349
C	8.075711	0.102965	0.295267
C	7.045646	-2.221873	0.259239
C	-1.158443	-0.088550	0.366821
C	-0.678815	1.909542	-0.878490
C	-2.984150	1.638864	0.003750
C	-4.134100	0.693805	0.021783
C	-5.287382	1.073167	0.705436
C	-4.118239	-0.515102	-0.668945
C	-6.396256	0.250624	0.724477
C	-5.230406	-1.338322	-0.672929
C	-6.359385	-0.953239	0.033526
H	2.628773	2.241791	0.856890
H	3.729850	2.238287	-0.529250
H	4.362908	2.036958	1.115958
H	2.996970	-1.430183	1.640066
H	2.194879	0.066260	2.144372
H	3.931454	-0.124455	2.396404
H	6.885629	-0.731665	-1.300608
H	0.501512	-1.422232	0.671112
H	1.339177	2.113349	-1.587464
H	8.119604	0.083290	1.383634
H	7.942614	1.129886	-0.040479
H	9.027924	-0.258530	-0.091893
H	7.067237	-2.267478	1.347688
H	6.212302	-2.816120	-0.113298
H	7.965086	-2.669069	-0.117560
H	-1.854427	-0.713944	0.910365
H	-1.019584	2.846611	-1.298315
H	-5.302016	2.024078	1.221333
H	-3.244653	-0.811287	-1.235369
H	-7.289274	0.535253	1.263242
H	-5.229137	-2.270199	-1.220863
H	3.547278	-0.914922	-1.607828

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	1.724041
O2	C6	1.429533
O2	C11	1.397139
O3	C10	1.512787
O3	C9	1.254750
O4	C9	1.275787
O4	H47	0.988273
O5	C19	1.208608
C6	C8	1.526634
C6	C7	1.526456
C6	C9	1.517428
C7	H27	1.089605
C7	H26	1.088496
C7	H28	1.088290
C8	H29	1.089749
C8	H30	1.088553
C8	H31	1.088302
C10	C16	1.508480
C10	C15	1.505381
C10	H32	1.088878
C11	C13	1.384943
C11	C12	1.382635
C12	C17	1.386640
C12	H33	1.081689
C13	C18	1.382790
C13	H34	1.081779
C14	C19	1.506536
C14	C18	1.391248
C14	C17	1.389835
C15	H37	1.089624
C15	H35	1.089429
C15	H36	1.088580
C16	H40	1.089647
C16	H38	1.089618
C16	H39	1.089209
C17	H41	1.082105
C18	H42	1.081885
C19	C20	1.488572
C20	C21	1.393326
C20	C22	1.392413
C21	C23	1.380776
C21	H43	1.081941
C22	C24	1.383699
C22	H44	1.082457
C23	C25	1.388546
C23	H45	1.081093
C24	C25	1.386348
C24	H46	1.081031

Total SCF energy

	Value	Units
Total Energy	-1536.34854912	Eh
Nuclear Repulsion	2164.90023430	Eh
Electronic Energy	-3701.24878342	Eh
One Electron Energy	-6379.15371428	Eh
Two Electron Energy	2677.90493086	Eh
Potential Energy	-3066.55327924	Eh
Kinetic Energy	1530.20473012	Eh
Virial Ratio	2.00401503
Dispersion correction	-0.022948631	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	64.94671	-56.58278	8.36393
y	1.77306	-2.85604	-1.08298
z	5.69360	-5.66965	0.02395
μ [Debye]			21.43697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.34854912	Eh
Final Single Point Energy	-1536.3748367
Nuclear Repulsion	2164.9002343	Eh
Zero point vibrational energy	0.38490459	Eh
Dispersion correction	-0.022948631	Eh


Total enthalpy	-1535.96456454	Eh
Final Gibbs free energy	-1536.04156605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License