REBAMIPIDE_6

Title:	REBAMIPIDE_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285802
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H16ClN2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
REBAMIPIDE_6
Cl	-7.670950	-0.249101	-0.477805
O	1.995223	2.469226	1.335367
O	2.829277	-3.678661	0.816286
O	-0.081310	3.295134	1.177024
O	-1.104212	-1.257994	0.280242
N	-1.087197	0.983879	0.288209
N	4.283563	-2.103907	0.230592
C	1.159859	0.619003	-0.707135
C	0.322493	1.008110	0.546679
C	2.310627	-0.292648	-0.386170
C	3.683313	0.083743	-0.540052
C	4.675249	-0.861529	-0.220509
C	1.995931	-1.548890	0.068117
C	4.113687	1.348312	-0.995070
C	3.011815	-2.452028	0.376600
C	0.690145	2.389708	1.051244
C	6.036468	-0.570665	-0.347609
C	-1.732719	-0.208405	0.205580
C	5.445526	1.633446	-1.120102
C	6.411389	0.668703	-0.795530
C	-3.207938	-0.171673	0.017648
C	-3.927118	-1.325893	0.309902
C	-3.883506	0.954718	-0.443916
C	-5.300668	-1.354605	0.164232
C	-5.257130	0.934705	-0.600880
C	-5.958927	-0.220600	-0.289889
H	1.475531	1.508162	-1.245501
H	0.490639	0.069392	-1.367303
H	0.553533	0.301689	1.349431
H	0.954713	-1.835240	0.187775
H	-1.587905	1.845781	0.431510
H	3.383637	2.103840	-1.242887
H	4.988582	-2.790415	0.462427
H	6.777953	-1.318347	-0.095029
H	5.758924	2.606734	-1.471704
H	7.462194	0.904053	-0.899367
H	-3.395008	-2.201233	0.656410
H	-3.349135	1.856262	-0.716689
H	2.176148	3.355461	1.670971
H	-5.864242	-2.246881	0.398423
H	-5.784447	1.804484	-0.966713
H	1.894565	-3.887957	0.905489

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	C26	1.722541
O2	C16	1.338013
O2	H39	0.964768
O3	C15	1.315778
O3	H42	0.962002
O4	C16	1.196144
O5	C18	1.225656
N6	C9	1.433394
N6	C18	1.358333
N6	H31	1.007035
N7	C12	1.378555
N7	C15	1.326593
N7	H33	1.010986
C8	C9	1.557124
C8	C10	1.502795
C8	H28	1.088921
C8	H27	1.086320
C9	C16	1.516103
C9	H29	1.093993
C10	C11	1.431648
C10	C13	1.372426
C11	C14	1.411169
C11	C12	1.406977
C12	C17	1.397739
C13	C15	1.393858
C13	H30	1.086485
C14	C19	1.367746
C14	H32	1.079448
C17	C20	1.370121
C17	H34	1.082878
C18	C21	1.487595
C19	C20	1.403199
C19	H35	1.081264
C20	H36	1.081833
C21	C23	1.392189
C21	C22	1.390991
C22	C24	1.381551
C22	H37	1.081401
C23	C25	1.382708
C23	H38	1.082931
C24	C26	1.387623
C24	H40	1.081026
C25	C26	1.387070
C25	H41	1.080931

Total SCF energy

	Value	Units
Total Energy	-1604.21851350	Eh
Nuclear Repulsion	2295.48103977	Eh
Electronic Energy	-3899.69955327	Eh
One Electron Energy	-6732.84801143	Eh
Two Electron Energy	2833.14845816	Eh
Potential Energy	-3202.12988396	Eh
Kinetic Energy	1597.91137046	Eh
Virial Ratio	2.00394712
Dispersion correction	-0.020843175	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.26850	-20.42084	5.84766
y	2.34609	-3.30105	-0.95495
z	-1.18367	1.22196	0.03829
μ [Debye]			15.06078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.2185135	Eh
Final Single Point Energy	-1604.24320078
Nuclear Repulsion	2295.48103977	Eh
Zero point vibrational energy	0.32865459	Eh
Dispersion correction	-0.020843175	Eh


Total enthalpy	-1603.89166217	Eh
Final Gibbs free energy	-1603.96364828	Eh

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