TRAMADOL_0

Title:	TRAMADOL_0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285145
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H26NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
TRAMADOL_0
O	1.578280	-1.103491	1.713095
O	-3.485898	-0.264267	-1.440366
N	1.496103	2.620624	-0.286621
C	1.536880	0.111819	-0.286520
C	0.889398	-1.069470	0.472870
C	2.994338	-0.166868	-0.661979
C	1.102553	-2.380622	-0.295683
C	3.137193	-1.465310	-1.448124
C	2.561997	-2.633289	-0.655579
C	1.410302	1.375109	0.556786
C	-0.603383	-0.793676	0.668843
C	-1.430963	-0.657936	-0.437039
C	-1.149547	-0.646499	1.940681
C	1.946187	3.793177	0.509868
C	0.209886	2.907061	-0.981009
C	-2.788767	-0.381694	-0.292306
C	-2.502394	-0.380855	2.083497
C	-3.332351	-0.244088	0.982124
C	-4.886022	-0.069983	-1.362099
H	0.955354	0.229737	-1.205592
H	3.587210	-0.227883	0.253944
H	3.405116	0.663849	-1.250165
H	0.499675	-2.359369	-1.205998
H	0.697891	-3.196001	0.310306
H	4.187403	-1.641430	-1.682079
H	2.613550	-1.376610	-2.405984
H	2.638529	-3.555746	-1.231740
H	3.151302	-2.780486	0.252541
H	2.214182	1.423606	1.288466
H	0.459279	1.428864	1.085669
H	1.379316	-1.922336	2.169341
H	-1.059853	-0.784894	-1.447338
H	-0.522361	-0.730607	2.816693
H	2.934191	3.588577	0.913393
H	1.240010	3.947348	1.322444
H	1.976062	4.672830	-0.128306
H	-0.118333	2.023023	-1.519210
H	0.352232	3.736130	-1.669393
H	-0.530845	3.166000	-0.228246
H	-2.923320	-0.276410	3.075407
H	-4.383497	-0.039919	1.123598
H	-5.243436	-0.041338	-2.387187
H	-5.129768	0.874044	-0.868513
H	-5.369917	-0.894661	-0.834184
H	2.202986	2.443703	-0.999563

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	1.419110
O1	H31	0.958256
O2	C19	1.415704
O2	C16	1.348266
N3	C10	1.506654
N3	C15	1.489488
N3	C14	1.487229
N3	H45	1.019446
C4	C5	1.546399
C4	C6	1.530627
C4	C10	1.524168
C4	H20	1.093970
C5	C7	1.534675
C5	C11	1.530641
C6	C8	1.524593
C6	H22	1.097630
C6	H21	1.092765
C7	C9	1.524251
C7	H24	1.093534
C7	H23	1.092056
C8	C9	1.524189
C8	H26	1.095247
C8	H25	1.090273
C9	H28	1.092533
C9	H27	1.090296
C10	H30	1.089519
C10	H29	1.088086
C11	C13	1.391951
C11	C12	1.387908
C12	C16	1.393158
C12	H32	1.083764
C13	C17	1.386058
C13	H33	1.080663
C14	H35	1.087536
C14	H36	1.087174
C14	H34	1.086667
C15	H39	1.087375
C15	H38	1.086964
C15	H37	1.085777
C16	C18	1.392333
C17	C18	1.385841
C17	H40	1.082577
C18	H41	1.080096
C19	H43	1.092807
C19	H44	1.092219
C19	H42	1.085988

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	-0.023202747	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.65300	-8.22697	1.42603
y	8.69732	-5.32151	3.37581
z	-4.67314	4.24704	-0.42609
μ [Debye]			9.37756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-830.41929399	Eh
Final Single Point Energy	-830.44291457
Nuclear Repulsion	1579.96674833	Eh
Zero point vibrational energy	0.40880298	Eh
Dispersion correction	-0.023202747	Eh


Total enthalpy	-830.01397195	Eh
Final Gibbs free energy	-830.07878194	Eh

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