constrA22

Title:	constrA22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484714
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
constrA22
C	0.289574	-2.243596	0.081861
C	1.520691	-1.930484	-0.542988
C	2.020678	-0.648888	-0.508789
C	1.346957	0.374057	0.164228
C	0.112327	0.082675	0.749380
C	-0.405723	-1.193963	0.727677
H	2.091021	-2.707447	-1.033518
H	2.974728	-0.443896	-0.984670
H	-0.450100	0.866119	1.249403
H	-1.357819	-1.387890	1.202501
C	1.914758	1.779701	0.208458
H	1.925634	2.173162	1.224891
H	2.951297	1.744974	-0.140786
H	1.290221	2.405715	-1.768503
C	0.193575	3.588836	-0.396046
C	-0.479966	4.238499	-1.464293
C	-0.105081	3.960512	0.941861
C	-1.406135	5.222693	-1.206817
H	-0.251236	3.948605	-2.484180
C	-1.035001	4.941288	1.188279
H	0.397261	3.471179	1.766217
C	-1.679953	5.569088	0.116923
H	-1.919642	5.723024	-2.018248
H	-1.269439	5.231939	2.204803
H	-2.411177	6.343972	0.321576
C	1.146583	2.619763	-0.710442
N	-0.202650	-3.500727	0.061340
C	-1.403970	-3.915972	0.784737
C	0.423102	-4.607597	-0.662491
H	-1.384551	-3.543122	1.811870
H	-2.304264	-3.525649	0.294389
C	-1.347619	-5.442127	0.721431
H	0.659606	-4.315158	-1.688503
H	1.353699	-4.913104	-0.168824
C	-0.631847	-5.711705	-0.603749
H	-0.752542	-5.824384	1.554733
H	-2.337795	-5.894400	0.775131
H	-1.329721	-5.601328	-1.437789
H	-0.190650	-6.706725	-0.659332

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	N27	1.350216
C1	C2	1.415671
C1	C6	1.415007
C2	C3	1.376098
C2	H7	1.081465
C3	H8	1.085678
C3	C4	1.397594
C4	C5	1.397003
C4	C11	1.516638
C5	C6	1.377916
C5	H9	1.086339
C6	H10	1.081458
C11	H12	1.089984
C11	H13	1.094345
C11	C26	1.462933
H14	C26	1.089009
C15	C26	1.395053
C15	C17	1.420329
C15	C16	1.420166
C16	H19	1.084678
C16	C18	1.375762
C17	H21	1.082293
C17	C20	1.373825
C18	C22	1.395440
C18	H23	1.082793
C20	C22	1.399250
C20	H24	1.082941
C22	H25	1.084904
N27	C29	1.463099
N27	C28	1.462498
C28	H30	1.092884
C28	H31	1.096961
C28	C32	1.528507
C29	H33	1.092774
C29	H34	1.096837
C29	C35	1.528209
C32	H37	1.089900
C32	C35	1.530067
C32	H36	1.092991
C35	H38	1.093085
C35	H39	1.089867

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-752.97974426952442	Eh
Nuclear Repulsion	1279.50260495658426	Eh
Electronic Energy	-2032.48234913797160	Eh
One Electron Energy	-3537.80251587533803	Eh
Two Electron Energy	1505.32016673736643	Eh
Potential Energy	-1502.27306030305772	Eh
Kinetic Energy	749.29331603353342	Eh
Virial Ratio	2.00491987337550

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.211523400	1.971470489	-0.240052911
y	-13.535258511	16.662367968	3.127109458
z	0.324057915	-0.701205951	-0.377148036
μ [Debye]			8.029297929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-752.97974427	Eh
Dispersion correction	-0.08755339	Eh
Final Single Point Energy	-753.06831656	Eh
Nuclear Repulsion	1279.50260496	Eh

Report data

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