AMBROXOL_1

Title:	AMBROXOL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286184
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H19Br2N2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
AMBROXOL_1
Br	2.864579	2.898296	-0.122394
Br	3.855289	-2.645201	-0.281441
O	-7.469071	-0.432054	-0.148057
N	-1.841938	-0.007622	-0.050513
N	-0.023822	1.948664	0.688173
C	-3.312402	0.006831	0.250377
C	-4.001914	0.923031	-0.752365
C	-3.894155	-1.399130	0.226829
C	-5.505649	0.959056	-0.492585
C	-5.400965	-1.354158	0.468067
C	-6.112255	-0.442644	-0.520037
C	-0.953673	-0.704947	0.931599
C	0.485668	-0.420837	0.594278
C	0.920661	0.904140	0.474090
C	1.360092	-1.473201	0.375274
C	2.239224	1.134628	0.090228
C	2.673435	-1.217263	0.015279
C	3.114320	0.084951	-0.141177
H	-3.397018	0.430593	1.254769
H	-3.813081	0.551028	-1.766260
H	-3.583438	1.930911	-0.696843
H	-3.426274	-2.031034	0.983047
H	-3.688098	-1.854194	-0.749392
H	-5.711017	1.402118	0.485859
H	-5.988113	1.595507	-1.236090
H	-5.818714	-2.357922	0.402558
H	-5.610255	-0.991495	1.478486
H	-5.995281	-0.860613	-1.531093
H	-1.476172	0.967026	-0.062614
H	-1.159988	-1.770995	0.898368
H	-1.236205	-0.335291	1.918264
H	-7.991595	0.008307	-0.818297
H	1.019846	-2.495537	0.477071
H	4.134766	0.286688	-0.434732
H	0.317417	2.829162	0.323103
H	-0.205753	2.089510	1.675346
H	-1.688971	-0.401843	-0.977507

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C16	1.883295
Br2	C17	1.877186
O3	C11	1.406923
O3	H32	0.957168
N4	C6	1.501002
N4	C12	1.496603
N4	H29	1.041091
N4	H37	1.018885
N5	C14	1.424398
N5	H36	1.013631
N5	H35	1.012421
C6	C7	1.523266
C6	C8	1.521748
C6	H19	1.093406
C7	C9	1.526435
C7	H20	1.096370
C7	H21	1.092715
C8	C10	1.526661
C8	H23	1.096608
C8	H22	1.090908
C9	C11	1.527576
C9	H24	1.093541
C9	H25	1.091165
C10	C11	1.520901
C10	H27	1.093743
C10	H26	1.089196
C11	H28	1.100280
C12	C13	1.505392
C12	H31	1.090861
C12	H30	1.086337
C13	C14	1.399724
C13	C15	1.385659
C14	C16	1.392510
C15	C17	1.385630
C15	H33	1.082267
C16	C18	1.386060
C17	C18	1.383698
C18	H34	1.080825

Total SCF energy

	Value	Units
Total Energy	-5839.84989704	Eh
Nuclear Repulsion	2055.02246147	Eh
Electronic Energy	-7894.87235851	Eh
One Electron Energy	-12168.96810637	Eh
Two Electron Energy	4274.09574786	Eh
Potential Energy	-11668.70238065	Eh
Kinetic Energy	5828.85248361	Eh
Virial Ratio	2.00188672
Dispersion correction	-0.018250122	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-114.19530	110.60778	-3.58751
y	-3.28488	3.80542	0.52054
z	5.26355	-5.24246	0.02108
μ [Debye]			9.21438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5839.84989704	Eh
Final Single Point Energy	-5839.8700442
Nuclear Repulsion	2055.02246147	Eh
Zero point vibrational energy	0.31642846	Eh
Dispersion correction	-0.018250122	Eh


Total enthalpy	-5839.53470702	Eh
Final Gibbs free energy	-5839.59937286	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License