AMBROXOL_3

Title:	AMBROXOL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286182
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_3
Br	1.138394	3.163174	0.086770
Br	4.080191	-1.597420	-0.497461
O	-3.227727	1.164680	-0.942856
N	-1.585616	-2.283590	0.894524
N	-0.958045	1.250527	1.434569
C	-2.494112	-1.375770	0.112308
C	-3.056485	-2.061345	-1.120614
C	-3.610217	-0.850799	1.012723
C	-3.739862	-0.994251	-1.999231
C	-4.756818	-0.257618	0.172488
C	-4.259360	0.202139	-1.186270
C	-0.671120	-1.568621	1.866893
C	0.373709	-0.767116	1.147921
C	0.215176	0.613942	0.966043
C	1.520316	-1.419898	0.708537
C	1.267915	1.302963	0.352957
C	2.531892	-0.709831	0.090114
C	2.414587	0.659441	-0.079800
H	-1.849436	-0.564984	-0.216029
H	-3.775370	-2.829741	-0.821707
H	-2.269222	-2.561032	-1.689868
H	-3.215719	-0.100096	1.695015
H	-4.001390	-1.671044	1.623707
H	-3.040879	-0.627276	-2.752196
H	-4.570309	-1.449652	-2.538621
H	-5.537069	-1.003537	0.012953
H	-5.213823	0.573889	0.705200
H	-5.074692	0.681892	-1.731352
H	-1.004112	-2.806028	0.239734
H	-0.214606	-2.344765	2.478920
H	-1.294785	-0.930237	2.486822
H	-3.100223	1.703710	-1.723373
H	1.645523	-2.482590	0.881093
H	3.207967	1.222849	-0.550275
H	-0.760906	2.194889	1.736473
H	-1.673172	1.319239	0.715563
H	-2.148173	-2.968304	1.398417

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	1.883618
Br2	C17	1.878906
O3	C11	1.431783
O3	H32	0.957088
N4	C12	1.514261
N4	C6	1.503783
N4	H29	1.019725
N4	H37	1.019417
N5	C14	1.414639
N5	H36	1.016414
N5	H35	1.010856
C6	C8	1.527099
C6	C7	1.518675
C6	H19	1.086640
C7	C9	1.541967
C7	H20	1.093880
C7	H21	1.092484
C8	C10	1.540309
C8	H23	1.095043
C8	H22	1.088442
C9	C11	1.536923
C9	H24	1.090965
C9	H25	1.089942
C10	C11	1.518244
C10	H26	1.091164
C10	H27	1.088136
C11	H28	1.091807
C12	C13	1.500333
C12	H30	1.088752
C12	H31	1.086648
C13	C14	1.401975
C13	C15	1.390644
C14	C16	1.399601
C15	C17	1.382002
C15	H33	1.083867
C16	C18	1.384289
C17	C18	1.384752
C18	H34	1.080846

Total SCF energy

	Value	Units
Total Energy	-5839.83362896	Eh
Nuclear Repulsion	2203.40910326	Eh
Electronic Energy	-8043.24273222	Eh
One Electron Energy	-12466.39811783	Eh
Two Electron Energy	4423.15538561	Eh
Potential Energy	-11668.67973185	Eh
Kinetic Energy	5828.84610289	Eh
Virial Ratio	2.00188503
Dispersion correction	-0.021183495	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-89.47686	85.24271	-4.23415
y	-28.21151	25.50763	-2.70388
z	5.66335	-5.36011	0.30324
μ [Debye]			12.79282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5839.83362896	Eh
Final Single Point Energy	-5839.85750262
Nuclear Repulsion	2203.40910326	Eh
Zero point vibrational energy	0.31711236	Eh
Dispersion correction	-0.021183495	Eh


Total enthalpy	-5839.5214798	Eh
Final Gibbs free energy	-5839.58572777	Eh

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