AMBROXOL_2

Title:	AMBROXOL_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286183
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_2
Br	1.334022	3.168773	-0.193266
Br	4.003762	-1.766264	-0.685592
O	-5.692921	0.459109	-1.599166
N	-1.432854	-2.033300	1.142442
N	-0.603116	1.503899	1.569864
C	-2.335722	-1.134942	0.324980
C	-2.860170	-1.922607	-0.867024
C	-3.463852	-0.593934	1.187866
C	-3.785130	-1.041660	-1.704421
C	-4.384184	0.281905	0.342146
C	-4.926299	-0.465789	-0.866929
C	-0.482426	-1.349511	2.098977
C	0.574659	-0.609310	1.332704
C	0.466488	0.765010	1.073309
C	1.638118	-1.348235	0.823609
C	1.432850	1.335643	0.233662
C	2.579591	-0.754809	0.006719
C	2.469506	0.592226	-0.298849
H	-1.699902	-0.316678	-0.014207
H	-3.408935	-2.803206	-0.512723
H	-2.030110	-2.282084	-1.481487
H	-3.072686	-0.006866	2.019250
H	-4.033220	-1.431169	1.609845
H	-3.222884	-0.208648	-2.134816
H	-4.182633	-1.621578	-2.538729
H	-5.214275	0.644873	0.946672
H	-3.838544	1.161541	-0.010439
H	-5.559685	-1.292739	-0.512711
H	-0.869719	-2.585250	0.495093
H	-0.043964	-2.138918	2.707813
H	-1.089445	-0.723435	2.745298
H	-6.183637	0.009569	-2.287162
H	1.735525	-2.399353	1.071462
H	3.199174	1.068844	-0.938398
H	-0.548587	2.486779	1.348438
H	-0.786244	1.380986	2.552592
H	-2.017291	-2.693308	1.655370

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	1.884781
Br2	C17	1.878989
O3	C11	1.406882
O3	H32	0.957197
N4	C6	1.513427
N4	C12	1.511899
N4	H29	1.020211
N4	H37	1.019937
N5	C14	1.391609
N5	H35	1.008988
N5	H36	1.007173
C6	C7	1.521951
C6	C8	1.519848
C6	H19	1.090354
C7	C9	1.527368
C7	H20	1.096415
C7	H21	1.093521
C8	C10	1.526220
C8	H23	1.096909
C8	H22	1.090348
C9	C11	1.528165
C9	H24	1.093284
C9	H25	1.091047
C10	C11	1.521446
C10	H27	1.093526
C10	H26	1.089150
C11	H28	1.100225
C12	C13	1.500833
C12	H30	1.089079
C12	H31	1.085437
C13	C14	1.402762
C13	C15	1.391450
C14	C16	1.401601
C15	C17	1.380520
C15	H33	1.084328
C16	C18	1.382350
C17	C18	1.385638
C18	H34	1.081019

Total SCF energy

	Value	Units
Total Energy	-5839.84034252	Eh
Nuclear Repulsion	2150.66934156	Eh
Electronic Energy	-7990.50968408	Eh
One Electron Energy	-12360.38204702	Eh
Two Electron Energy	4369.87236294	Eh
Potential Energy	-11668.69700276	Eh
Kinetic Energy	5828.85666025	Eh
Virial Ratio	2.00188436
Dispersion correction	-0.019838564	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-89.67145	86.30706	-3.36439
y	-25.87514	23.07888	-2.79626
z	14.44430	-12.57194	1.87237
μ [Debye]			12.09531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5839.84034252	Eh
Final Single Point Energy	-5839.8624583
Nuclear Repulsion	2150.66934156	Eh
Zero point vibrational energy	0.31633422	Eh
Dispersion correction	-0.019838564	Eh


Total enthalpy	-5839.52708024	Eh
Final Gibbs free energy	-5839.59179523	Eh

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