REBAMIPIDE_3

Title:	REBAMIPIDE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285804
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_3
Cl	-6.450050	-0.854474	0.048950
O	2.326939	4.111497	0.059506
O	-0.147795	-2.917871	-1.377123
O	0.156630	4.182532	-0.513449
O	0.064272	-0.088242	1.379527
N	-0.237832	1.653924	0.031507
N	1.926706	-2.768693	-0.482751
C	1.887199	1.419659	-1.212029
C	1.158430	2.068329	-0.008581
C	1.972718	-0.070557	-1.036448
C	3.040877	-0.655225	-0.248346
C	2.998967	-2.038426	-0.014891
C	0.984789	-0.846394	-1.522379
C	4.119094	0.073497	0.276097
C	0.850721	-2.251795	-1.161368
C	1.137211	3.581162	-0.174285
C	4.015616	-2.667460	0.706768
C	-0.741720	0.627194	0.646039
C	5.115224	-0.546205	0.993160
C	5.061467	-1.925031	1.203591
C	-2.153652	0.276835	0.516862
C	-2.497035	-1.060308	0.306669
C	-3.138770	1.263407	0.568175
C	-3.824720	-1.406393	0.152800
C	-4.465551	0.912046	0.433484
C	-4.802572	-0.421837	0.225509
H	2.868245	1.881849	-1.300450
H	1.333237	1.659568	-2.120802
H	1.648228	1.799070	0.926499
H	0.184480	-0.445920	-2.131772
H	-0.860902	2.223084	-0.530174
H	4.183725	1.141018	0.109714
H	1.864134	-3.749453	-0.256420
H	3.974277	-3.737530	0.869140
H	5.941658	0.030775	1.384377
H	5.848086	-2.417384	1.759902
H	-1.736890	-1.825890	0.184085
H	-2.877594	2.299192	0.749879
H	2.287019	5.063930	-0.095477
H	-4.102815	-2.433176	-0.038221
H	-5.242389	1.661213	0.492523
H	-0.416012	-0.784504	1.841896

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	1.712464
O2	C16	1.323392
O2	H39	0.965786
O3	C15	1.219525
O4	C16	1.199257
O5	C18	1.303640
O5	H42	0.963970
N6	C9	1.457013
N6	C18	1.298356
N6	H31	1.013728
N7	C12	1.379104
N7	C15	1.373116
N7	H33	1.008480
C8	C9	1.549246
C8	C10	1.502959
C8	H28	1.091008
C8	H27	1.088067
C9	C16	1.522029
C9	H29	1.089393
C10	C11	1.450484
C10	C13	1.346869
C11	C12	1.403390
C11	C14	1.403078
C12	C17	1.396442
C13	C15	1.457208
C13	H30	1.082697
C14	C19	1.374949
C14	H32	1.082341
C17	C20	1.375441
C17	H34	1.083108
C18	C21	1.460476
C19	C20	1.395827
C19	H35	1.081180
C20	H36	1.081972
C21	C22	1.396440
C21	C23	1.395140
C22	C24	1.380651
C22	H37	1.085801
C23	C25	1.379110
C23	H38	1.083550
C24	C26	1.389544
C24	H40	1.080791
C25	C26	1.391431
C25	H41	1.080840

Total SCF energy

	Value	Units
Total Energy	-1604.20174611	Eh
Nuclear Repulsion	2411.98473586	Eh
Electronic Energy	-4016.18648197	Eh
One Electron Energy	-6963.73920068	Eh
Two Electron Energy	2947.55271871	Eh
Potential Energy	-3202.11337246	Eh
Kinetic Energy	1597.91162634	Eh
Virial Ratio	2.00393646
Dispersion correction	-0.024305517	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.52259	-22.53300	0.98959
y	3.54836	-2.01088	1.53749
z	1.73460	-0.35656	1.37804
μ [Debye]			5.81964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.20174611	Eh
Final Single Point Energy	-1604.23010079
Nuclear Repulsion	2411.98473586	Eh
Zero point vibrational energy	0.32870108	Eh
Dispersion correction	-0.024305517	Eh


Total enthalpy	-1603.87863906	Eh
Final Gibbs free energy	-1603.95006571	Eh

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