BROMHEXINE_1

Title:	BROMHEXINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286128
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H21Br2N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
BROMHEXINE_1
Br	-1.848707	3.023372	-0.644214
Br	-3.292304	-2.385418	-0.011353
N	2.433279	0.124821	1.470660
N	0.602577	2.160112	1.115089
C	3.059268	-0.639967	0.311589
C	2.054505	-1.372051	-0.568996
C	3.885574	0.337768	-0.522487
C	2.787326	-2.109284	-1.691715
C	4.610380	-0.386982	-1.655585
C	3.635623	-1.163257	-2.532091
C	1.193664	-0.458252	2.089581
C	3.437079	0.381361	2.535534
C	-0.060113	-0.170193	1.302343
C	-0.328216	1.117619	0.830102
C	-0.954626	-1.202285	1.064858
C	-1.472257	1.315573	0.057943
C	-2.096964	-0.974944	0.318032
C	-2.352984	0.280516	-0.206295
H	3.714192	-1.377521	0.785102
H	1.348119	-0.657868	-1.001152
H	1.474679	-2.091064	0.008349
H	4.613326	0.871866	0.089535
H	3.208055	1.088612	-0.944841
H	2.052271	-2.622275	-2.311898
H	3.423394	-2.887465	-1.258200
H	5.349980	-1.071786	-1.229496
H	5.167133	0.340943	-2.245723
H	4.178679	-1.721999	-3.294426
H	2.984187	-0.462668	-3.063667
H	1.123942	-0.023516	3.087527
H	1.345544	-1.528625	2.214147
H	3.632621	-0.547713	3.067112
H	3.042165	1.123567	3.225041
H	4.356884	0.752079	2.097026
H	-0.752058	-2.195532	1.444430
H	-3.234875	0.457209	-0.805412
H	0.469564	2.523129	2.052254
H	2.104448	1.047527	1.120975
H	0.479001	2.940146	0.481625

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	1.884494
Br2	C17	1.877969
N3	C5	1.523223
N3	C11	1.503224
N3	C12	1.485727
N3	H38	1.040094
N4	C14	1.426319
N4	H37	1.013781
N4	H39	1.012423
C5	C7	1.527884
C5	C6	1.523458
C5	H19	1.094132
C6	C8	1.530045
C6	H20	1.093525
C6	H21	1.089268
C7	C9	1.527913
C7	H23	1.095984
C7	H22	1.090621
C8	C10	1.523419
C8	H25	1.094570
C8	H24	1.089997
C9	C10	1.523488
C9	H26	1.094311
C9	H27	1.090005
C10	H29	1.094425
C10	H28	1.090072
C11	C13	1.508204
C11	H30	1.090758
C11	H31	1.088247
C12	H32	1.088113
C12	H33	1.087312
C12	H34	1.084326
C13	C14	1.397623
C13	C15	1.386278
C14	C16	1.394362
C15	C17	1.383607
C15	H35	1.082427
C16	C18	1.384502
C17	C18	1.384429
C18	H36	1.080691

Total SCF energy

	Value	Units
Total Energy	-5803.92502627	Eh
Nuclear Repulsion	2195.09717930	Eh
Electronic Energy	-7999.02220557	Eh
One Electron Energy	-12397.54262076	Eh
Two Electron Energy	4398.52041519	Eh
Potential Energy	-11596.88433716	Eh
Kinetic Energy	5792.95931089	Eh
Virial Ratio	2.00189294
Dispersion correction	-0.021922605	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	95.06570	-90.81372	4.25198
y	-11.62957	11.94177	0.31220
z	9.39169	-7.43473	1.95696
μ [Debye]			11.92385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5803.92502627	Eh
Final Single Point Energy	-5803.94911068
Nuclear Repulsion	2195.0971793	Eh
Zero point vibrational energy	0.3404185	Eh
Dispersion correction	-0.021922605	Eh


Total enthalpy	-5803.58980441	Eh
Final Gibbs free energy	-5803.65390066	Eh

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