BROMHEXINE_3

Title:	BROMHEXINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286126
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_3
Br	3.959349	-1.843777	-0.195142
Br	1.817233	3.365509	-0.167816
N	-2.063829	-0.825471	-0.201534
N	1.095165	-2.610315	0.704205
C	-3.543231	-0.684646	0.137332
C	-3.818136	0.751639	0.579053
C	-4.440088	-1.069369	-1.034490
C	-5.290176	0.941630	0.944232
C	-5.912327	-0.876645	-0.664903
C	-6.204189	0.546683	-0.208371
C	-1.189765	-0.819509	1.035916
C	-1.723459	-1.997780	-1.055801
C	0.197846	-0.350752	0.701169
C	1.265895	-1.243422	0.528151
C	0.377374	1.016751	0.511641
C	2.486884	-0.703630	0.096883
C	1.593737	1.517862	0.095995
C	2.651951	0.650233	-0.123494
H	-3.708565	-1.378836	0.966332
H	-3.563476	1.425200	-0.248414
H	-3.197536	1.039411	1.428361
H	-4.280651	-2.106563	-1.326544
H	-4.197692	-0.442140	-1.899979
H	-5.452713	1.980518	1.230638
H	-5.523148	0.336771	1.825799
H	-6.176746	-1.579992	0.130775
H	-6.526888	-1.140773	-1.525320
H	-7.247908	0.637293	0.092297
H	-6.059822	1.238001	-1.044412
H	-1.236759	-1.828828	1.436545
H	-1.653313	-0.150903	1.754445
H	-2.093044	-2.898864	-0.572289
H	-0.642909	-2.055515	-1.148233
H	-2.176776	-1.883185	-2.034109
H	-0.445225	1.699478	0.694629
H	3.610267	1.028336	-0.450923
H	-1.806667	0.009620	-0.728812
H	0.594363	-2.883182	1.533179
H	1.946821	-3.142491	0.611975

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	1.885038
Br2	C17	1.879720
N3	C5	1.524235
N3	C11	1.515027
N3	C12	1.489944
N3	H37	1.020554
N4	C14	1.388719
N4	H39	1.008482
N4	H38	1.006209
C5	C6	1.527614
C5	C7	1.524969
C5	H19	1.093835
C6	C8	1.528514
C6	H20	1.096922
C6	H21	1.090542
C7	C9	1.530106
C7	H23	1.096012
C7	H22	1.089260
C8	C10	1.523121
C8	H25	1.094208
C8	H24	1.089833
C9	C10	1.522980
C9	H26	1.094403
C9	H27	1.089847
C10	H29	1.094407
C10	H28	1.089936
C11	C13	1.502416
C11	H30	1.086939
C11	H31	1.085447
C12	H32	1.087350
C12	H33	1.086032
C12	H34	1.084304
C13	C14	1.402684
C13	C15	1.392198
C14	C16	1.402919
C15	C17	1.379642
C15	H35	1.084560
C16	C18	1.381578
C17	C18	1.385919
C18	H36	1.080991

Total SCF energy

	Value	Units
Total Energy	-5803.92177101	Eh
Nuclear Repulsion	2107.85186908	Eh
Electronic Energy	-7911.77364010	Eh
One Electron Energy	-12223.26364441	Eh
Two Electron Energy	4311.49000431	Eh
Potential Energy	-11596.86677545	Eh
Kinetic Energy	5792.94500444	Eh
Virial Ratio	2.00189485
Dispersion correction	-0.020272145	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-110.09753	105.65647	-4.44105
y	-25.59818	23.61141	-1.98677
z	4.06205	-3.80993	0.25213
μ [Debye]			12.38296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5803.92177101	Eh
Final Single Point Energy	-5803.94399002
Nuclear Repulsion	2107.85186908	Eh
Zero point vibrational energy	0.34024955	Eh
Dispersion correction	-0.020272145	Eh


Total enthalpy	-5803.58460649	Eh
Final Gibbs free energy	-5803.64949906	Eh

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