REBAMIPIDE_7

Title:	REBAMIPIDE_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285801
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_7
Cl	7.610434	0.259246	-0.828882
O	-0.085492	-2.982820	1.891702
O	-3.012130	3.569530	1.162675
O	-1.931772	-2.759628	0.697292
O	1.178967	1.217036	0.732880
N	1.096888	-1.005815	0.368535
N	-4.373542	2.016581	0.342996
C	-1.109588	-0.494909	-0.703894
C	-0.336693	-0.986252	0.539327
C	-2.310453	0.336345	-0.342991
C	-3.658108	-0.069729	-0.596605
C	-4.698112	0.811848	-0.244322
C	-2.064549	1.551349	0.250259
C	-4.019298	-1.305187	-1.176083
C	-3.125602	2.387176	0.593705
C	-0.864942	-2.334371	1.029748
C	-6.039444	0.494511	-0.470337
C	1.772727	0.196339	0.435040
C	-5.332818	-1.616087	-1.395100
C	-6.346257	-0.711458	-1.044866
C	3.226064	0.163439	0.131639
C	3.849139	1.366311	-0.187555
C	3.979580	-1.007584	0.166894
C	5.196801	1.401417	-0.487751
C	5.330535	-0.982628	-0.125012
C	5.930837	0.223543	-0.457447
H	-1.372491	-1.337928	-1.334949
H	-0.438233	0.150958	-1.269783
H	-0.520623	-0.288337	1.359809
H	-1.045808	1.866080	0.452399
H	1.495113	-1.724035	-0.214468
H	-3.253495	-2.024836	-1.418561
H	-5.114150	2.653965	0.602536
H	-6.818501	1.193027	-0.191596
H	-5.594193	-2.569384	-1.832900
H	-7.381695	-0.969237	-1.223573
H	3.262723	2.274927	-0.198070
H	3.533888	-1.951795	0.454936
H	5.683427	2.332361	-0.742915
H	5.921223	-1.887145	-0.088761
H	-2.093472	3.797137	1.332209
H	0.735375	-2.498598	2.033112

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	1.720548
O2	C16	1.330787
O2	H42	0.963478
O3	C15	1.317028
O3	H41	0.961498
O4	C16	1.195616
O5	C18	1.217819
N6	C9	1.443851
N6	C18	1.380708
N6	H31	1.007132
N7	C12	1.379010
N7	C15	1.325726
N7	H33	1.010999
C8	C9	1.544145
C8	C10	1.504430
C8	H28	1.089996
C8	H27	1.085371
C9	C16	1.528720
C9	H29	1.092752
C10	C11	1.430171
C10	C13	1.374281
C11	C14	1.411598
C11	C12	1.408151
C12	C17	1.396767
C13	C15	1.393698
C13	H30	1.085242
C14	C19	1.367466
C14	H32	1.078492
C17	C20	1.370613
C17	H34	1.082844
C18	C21	1.485033
C19	C20	1.402881
C19	H35	1.081092
C20	H36	1.081905
C21	C23	1.392955
C21	C22	1.391764
C22	C24	1.381138
C22	H37	1.081470
C23	C25	1.382357
C23	H38	1.083118
C24	C26	1.388205
C24	H39	1.081004
C25	C26	1.387705
C25	H40	1.080915

Total SCF energy

	Value	Units
Total Energy	-1604.20993189	Eh
Nuclear Repulsion	2293.51012004	Eh
Electronic Energy	-3897.72005194	Eh
One Electron Energy	-6728.43001127	Eh
Two Electron Energy	2830.70995934	Eh
Potential Energy	-3202.11316688	Eh
Kinetic Energy	1597.90323499	Eh
Virial Ratio	2.00394686
Dispersion correction	-0.021079567	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.28692	19.30883	-3.97809
y	-1.28406	3.00714	1.72307
z	-0.99230	0.67023	-0.32207
μ [Debye]			11.04963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.20993189	Eh
Final Single Point Energy	-1604.23489166
Nuclear Repulsion	2293.51012004	Eh
Zero point vibrational energy	0.3287359	Eh
Dispersion correction	-0.021079567	Eh


Total enthalpy	-1603.88331678	Eh
Final Gibbs free energy	-1603.95522888	Eh

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