constrB22

Title:	constrB22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484738
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H20N
Calculation type:	Geometry optimization Restricted
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
constrB22
C	0.219625	-2.376195	-0.040632
C	1.192828	-1.788041	0.844904
C	1.521278	-0.486207	0.720084
C	0.934311	0.362986	-0.289968
C	-0.041493	-0.242460	-1.165045
C	-0.388106	-1.540099	-1.049105
H	1.644061	-2.390578	1.620019
H	2.247394	-0.047700	1.396399
H	-0.505772	0.357951	-1.936976
H	-1.112800	-1.968099	-1.726917
C	1.316695	1.663754	-0.371212
H	2.053140	2.006820	0.353239
H	1.681153	3.163651	-1.799299
H	0.157385	2.317479	-2.063443
C	0.113091	3.785229	-0.474483
C	-1.116977	3.514331	0.118451
C	0.696758	5.035602	-0.299535
C	-1.763513	4.490719	0.863689
H	-1.578406	2.539210	-0.008904
C	0.051622	6.012353	0.447833
H	1.654197	5.254492	-0.761528
C	-1.179856	5.741758	1.028546
H	-2.725905	4.276941	1.314525
H	0.509215	6.987285	0.570329
H	-1.686713	6.504354	1.608448
C	0.819282	2.716599	-1.295418
N	-0.108478	-3.644533	0.065745
C	-1.148179	-4.312093	-0.748055
C	0.518494	-4.591954	1.013158
H	-2.053472	-3.705869	-0.771609
H	-0.777212	-4.440076	-1.768925
C	-1.348156	-5.653165	-0.046937
H	1.603023	-4.489871	0.982977
H	0.167145	-4.372106	2.025325
C	0.034761	-5.956438	0.529968
H	-2.081229	-5.548290	0.756503
H	-1.704473	-6.419062	-0.734565
H	0.699461	-6.331811	-0.251800
H	0.012927	-6.686806	1.337715

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.441258
C1	N27	1.314401
C1	C6	1.444095
C2	C3	1.348418
C2	H7	1.080493
C3	C4	1.444252
C3	H8	1.084866
C4	C11	1.358240
C4	C5	1.443786
C5	C6	1.348128
C5	H9	1.082555
C6	H10	1.080645
C11	H12	1.088520
C11	C26	1.486627
H13	C26	1.093880
H14	C26	1.089618
C15	C17	1.390937
C15	C26	1.521384
C15	C16	1.392129
C16	C18	1.388064
C16	H19	1.086277
C17	C20	1.388813
C17	H21	1.085375
C18	H23	1.084045
C18	C22	1.390299
C20	H24	1.083923
C20	C22	1.388160
C22	H25	1.083856
N27	C28	1.479488
N27	C29	1.479288
C28	C32	1.526444
C28	H31	1.093696
C28	H30	1.089779
C29	H33	1.089741
C29	H34	1.093737
C29	C35	1.526200
C32	H36	1.092662
C32	C35	1.528808
C32	H37	1.089216
C35	H39	1.089206
C35	H38	1.092654

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-753.01605162401427	Eh
Nuclear Repulsion	1270.87150999510845	Eh
Electronic Energy	-2023.88757643717099	Eh
One Electron Energy	-3519.87526420727454	Eh
Two Electron Energy	1495.98768777010355	Eh
Potential Energy	-1502.33377909705382	Eh
Kinetic Energy	749.31772747303955	Eh
Virial Ratio	2.00493558875678

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.826097445	2.206554483	0.380457037
y	-13.141920489	10.479803535	-2.662116954
z	0.245869505	-0.332522040	-0.086652535
μ [Debye]			6.838864646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-753.01605162	Eh
Dispersion correction	-0.08729542	Eh
Final Single Point Energy	-753.10439816	Eh
Nuclear Repulsion	1270.87151	Eh

Report data

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