/bare_ions Nortriptyline

Title:	/bare_ions Nortriptyline
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200839
Program:	Orca 5.0.1 - RELEASE
Author:	Haack, Alexander
Formula:	C19H22N
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
/bare_ions Nortriptyline
N	2.633862	-1.087747	-0.890793
C	-1.433428	1.513090	-1.500071
C	0.060930	1.218998	-1.611511
C	-2.284647	0.553488	-0.690989
C	0.766715	1.397194	-0.293494
C	-0.370705	-0.671741	0.483690
C	-1.812352	-0.429851	0.188994
C	0.497311	0.510448	0.755144
C	0.110162	-1.922056	0.521599
C	-3.662505	0.677039	-0.862538
C	1.648274	2.451407	-0.079131
C	-2.735143	-1.229091	0.872659
C	1.071477	0.725339	2.004082
C	1.504625	-2.348197	0.907102
C	-4.564123	-0.122946	-0.187651
C	2.240763	2.643951	1.160954
C	2.459200	-2.440189	-0.275814
C	-4.096062	-1.085586	0.692266
C	1.940751	1.786888	2.208665
C	3.505913	-1.042120	-2.089846
H	-1.850660	1.556601	-2.507575
H	-1.551992	2.516966	-1.081850
H	0.496708	1.888376	-2.353892
H	0.178418	0.198543	-2.002895
H	-0.565789	-2.727682	0.254705
H	-4.033341	1.426323	-1.552621
H	1.858099	3.141271	-0.888384
H	-2.367541	-1.957925	1.583638
H	0.823032	0.063215	2.824642
H	1.466431	-3.338180	1.362401
H	1.937735	-1.685134	1.656760
H	3.446990	-2.790336	0.021387
H	2.075829	-3.091614	-1.061204
H	-5.626697	0.007738	-0.344872
H	2.917143	3.474694	1.313757
H	-4.785043	-1.713102	1.241693
H	2.374429	1.948474	3.186754
H	2.976233	-0.437216	-0.181906
H	4.500797	-1.384936	-1.818566
H	3.550001	-0.018685	-2.453256
H	3.085078	-1.691030	-2.853208
H	1.701071	-0.733089	-1.120478

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	1.495930
N1	C20	1.483335
N1	H42	1.024030
N1	H38	1.021239
C2	C3	1.527094
C2	C4	1.516583
C2	H22	1.093953
C2	H21	1.091348
C3	C5	1.505674
C3	H24	1.099233
C3	H23	1.090458
C4	C7	1.401566
C4	C10	1.393982
C5	C8	1.399478
C5	C11	1.390850
C6	C8	1.491546
C6	C7	1.491208
C6	C9	1.340133
C7	C12	1.399187
C8	C13	1.391291
C9	C14	1.508223
C9	H25	1.084977
C10	C15	1.381435
C10	H26	1.084048
C11	C16	1.387778
C11	H27	1.083895
C12	C18	1.380303
C12	H28	1.082507
C13	C19	1.387219
C13	H29	1.083260
C14	C17	1.522815
C14	H31	1.090515
C14	H30	1.090331
C15	C18	1.385645
C15	H34	1.082063
C16	C19	1.386457
C16	H35	1.082115
C17	H33	1.090030
C17	H32	1.089339
C18	H36	1.081823
C19	H37	1.082056
C20	H40	1.086936
C20	H39	1.086697
C20	H41	1.086696

Total SCF energy

	Value	Units
Total Energy	-791.84876827	Eh
Nuclear Repulsion	1551.35345012	Eh
Electronic Energy	-2343.20221839	Eh
One Electron Energy	-4132.28865150	Eh
Two Electron Energy	1789.08643311	Eh
Potential Energy	-1579.96916813	Eh
Kinetic Energy	788.12039985	Eh
Virial Ratio	2.00473071
Dispersion correction	-0.022316429	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.80175	-9.11276	3.68899
y	-5.46189	3.99309	-1.46880
z	-6.92067	5.62860	-1.29208
μ [Debye]			10.61349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-791.84876827	Eh
Nuclear Repulsion	1551.35345012	Eh
Zero point vibrational energy	0.37266637	Eh
Dispersion correction	-0.022316429	Eh

Report data

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