Nortriptyline_0c

Title:	Nortriptyline_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285210
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H22N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
Nortriptyline_0c
N	2.455275	-1.200577	1.088975
C	-0.303345	1.548349	1.674990
C	-1.193151	0.328700	1.906410
C	0.627562	1.563024	0.474785
C	-2.170095	0.088575	0.788447
C	-0.233141	-0.582328	-0.613017
C	0.636467	0.631009	-0.576246
C	-1.696189	-0.355637	-0.446753
C	0.210672	-1.827536	-0.812558
C	1.522201	2.635946	0.406827
C	-3.532532	0.292754	0.952848
C	1.470347	0.856628	-1.679618
C	-2.580286	-0.586700	-1.491923
C	1.604192	-2.394616	-0.960859
C	2.364472	2.827304	-0.670642
C	-4.415237	0.066291	-0.093219
C	2.779962	-1.693736	-0.290142
C	2.324715	1.939088	-1.737334
C	-3.939530	-0.374898	-1.316596
C	2.021411	-2.238405	2.058493
H	0.295542	1.727329	2.572241
H	-0.951647	2.423907	1.579920
H	-1.735373	0.481123	2.839675
H	-0.582870	-0.569518	2.057228
H	-0.555738	-2.593853	-0.869180
H	1.531386	3.352590	1.220267
H	-3.909981	0.626539	1.912259
H	1.416379	0.168989	-2.515275
H	-2.200753	-0.924496	-2.448550
H	1.863738	-2.476675	-2.020282
H	1.567343	-3.426797	-0.607490
H	3.622401	-2.377413	-0.192152
H	3.106760	-0.816320	-0.841550
H	3.030701	3.679755	-0.691653
H	-5.474845	0.232110	0.050328
H	2.946534	2.096420	-2.608759
H	-4.623462	-0.553256	-2.135789
H	1.726163	-0.482407	0.983642
H	1.088145	-2.671578	1.711257
H	1.870000	-1.771901	3.028298
H	2.791518	-3.002519	2.127946
H	3.270575	-0.712890	1.453285

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C17	1.500197
N1	C20	1.485022
N1	H38	1.028818
N1	H42	1.017484
C2	C3	1.527368
C2	C4	1.518978
C2	H22	1.093588
C2	H21	1.093508
C3	C5	1.503968
C3	H24	1.096351
C3	H23	1.090056
C4	C7	1.404777
C4	C10	1.398627
C5	C8	1.395575
C5	C11	1.387426
C6	C7	1.493237
C6	C8	1.489813
C6	C9	1.336910
C7	C12	1.401317
C8	C13	1.388308
C9	C14	1.511777
C9	H25	1.085280
C10	C15	1.380934
C10	H26	1.084135
C11	C16	1.387339
C11	H27	1.083674
C12	C18	1.380216
C12	H28	1.083551
C13	C19	1.386775
C13	H29	1.083184
C14	C17	1.524313
C14	H30	1.093835
C14	H31	1.091616
C15	C18	1.388647
C15	H34	1.082116
C16	C19	1.384773
C16	H35	1.082068
C17	H32	1.089367
C17	H33	1.086603
C18	H36	1.082032
C19	H37	1.081967
C20	H41	1.087087
C20	H40	1.086772
C20	H39	1.085908

Total SCF energy

	Value	Units
Total Energy	-791.84042367	Eh
Nuclear Repulsion	1556.84408726	Eh
Electronic Energy	-2348.68451094	Eh
One Electron Energy	-4143.46695724	Eh
Two Electron Energy	1794.78244630	Eh
Potential Energy	-1579.28210448	Eh
Kinetic Energy	787.44168081	Eh
Virial Ratio	2.00558612
Dispersion correction	-0.023487084	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.22415	-6.82263	3.40152
y	-7.77220	6.07994	-1.69226
z	6.76770	-5.34113	1.42657
μ [Debye]			10.31520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-791.84042367	Eh
Final Single Point Energy	-791.86629267
Nuclear Repulsion	1556.84408726	Eh
Zero point vibrational energy	0.37283137	Eh
Dispersion correction	-0.023487084	Eh


Total enthalpy	-791.47532044	Eh
Final Gibbs free energy	-791.53669877	Eh

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