/bare_ions Tramadol

Title:	/bare_ions Tramadol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200834
Program:	Orca 5.0.1 - RELEASE
Author:	Haack, Alexander
Formula:	C16H26NO2
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
/bare_ions Tramadol
O	1.585570	-1.118968	1.718517
O	-3.453502	-0.240376	-1.463364
N	1.437299	2.605937	-0.287548
C	1.561428	0.101081	-0.277041
C	0.903689	-1.079044	0.474756
C	3.017407	-0.184436	-0.652489
C	1.113105	-2.389589	-0.295858
C	3.153573	-1.480398	-1.443291
C	2.572048	-2.647669	-0.654186
C	1.444490	1.365466	0.568125
C	-0.588052	-0.792582	0.663077
C	-1.409526	-0.656095	-0.447336
C	-1.138391	-0.629964	1.931245
C	1.912968	3.797654	0.464283
C	0.095643	2.851509	-0.887029
C	-2.764100	-0.360580	-0.310995
C	-2.488556	-0.346600	2.065961
C	-3.311701	-0.206342	0.959862
C	-4.849372	-0.014730	-1.393407
H	0.983040	0.227811	-1.197342
H	3.608078	-0.253166	0.264256
H	3.431746	0.649219	-1.233452
H	0.512133	-2.364745	-1.207301
H	0.704148	-3.204541	0.307860
H	4.202811	-1.661552	-1.677725
H	2.630570	-1.386085	-2.401040
H	2.645172	-3.569338	-1.232049
H	3.159325	-2.799303	0.254529
H	2.288402	1.446988	1.250014
H	0.525900	1.393644	1.152988
H	1.380222	-1.937649	2.172277
H	-1.035533	-0.795096	-1.455037
H	-0.516132	-0.716147	2.810616
H	2.933439	3.623568	0.794785
H	1.264901	3.940823	1.325804
H	1.871405	4.671575	-0.181071
H	-0.253295	1.949941	-1.382005
H	0.165956	3.670988	-1.597650
H	-0.591166	3.107158	-0.083644
H	-2.912696	-0.230470	3.055208
H	-4.360743	0.012424	1.095028
H	-5.201241	0.014535	-2.420375
H	-5.073555	0.938165	-0.907613
H	-5.354122	-0.824509	-0.862053
H	2.093966	2.441255	-1.049545

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C5	1.418977
O1	H31	0.958282
O2	C19	1.415720
O2	C16	1.348213
N3	C10	1.506983
N3	C15	1.489874
N3	C14	1.487179
N3	H45	1.019299
C4	C5	1.546129
C4	C6	1.530476
C4	C10	1.525336
C4	H20	1.094325
C5	C7	1.534676
C5	C11	1.530626
C6	C8	1.524279
C6	H22	1.097349
C6	H21	1.092720
C7	C9	1.524309
C7	H24	1.093558
C7	H23	1.092022
C8	C9	1.524264
C8	H26	1.095313
C8	H25	1.090264
C9	H28	1.092543
C9	H27	1.090297
C10	H30	1.089342
C10	H29	1.088028
C11	C13	1.391965
C11	C12	1.387972
C12	C16	1.393122
C12	H32	1.083814
C13	C17	1.386142
C13	H33	1.080707
C14	H35	1.087523
C14	H36	1.087174
C14	H34	1.086692
C15	H39	1.087424
C15	H38	1.086955
C15	H37	1.086086
C16	C18	1.392384
C17	C18	1.385891
C17	H40	1.082585
C18	H41	1.080101
C19	H43	1.092823
C19	H44	1.092177
C19	H42	1.085970

Total SCF energy

	Value	Units
Total Energy	-830.41929399	Eh
Nuclear Repulsion	1579.96674833	Eh
Electronic Energy	-2410.38604232	Eh
One Electron Energy	-4246.56574331	Eh
Two Electron Energy	1836.17970099	Eh
Potential Energy	-1656.95629539	Eh
Kinetic Energy	826.53700140	Eh
Virial Ratio	2.00469706
Dispersion correction	-0.023386306	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.43402	-8.10345	1.33056
y	8.64902	-5.28903	3.35999
z	-4.57457	4.15864	-0.41593
μ [Debye]			9.24633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-830.41929399	Eh
Nuclear Repulsion	1579.96674833	Eh
Zero point vibrational energy	0.40883947	Eh
Dispersion correction	-0.023386306	Eh

Report data

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