DBUH+_mecn_hess

Title:	DBUH+_mecn_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305228
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C9H17N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

28
DBUH+_mecn_hess
N	-0.405882	-0.655544	0.211625
C	0.778233	-1.516052	0.280972
C	1.836342	-1.194291	-0.767770
C	2.730141	-0.017259	-0.401051
C	1.998734	1.301090	-0.194953
C	0.943022	1.260828	0.917019
C	-0.337922	0.633899	0.466128
N	-1.377701	1.423746	0.299669
C	-2.683069	0.985243	-0.160315
C	-2.853601	-0.477605	0.186664
C	-1.644667	-1.260614	-0.279579
H	1.202645	-1.476484	1.287064
H	0.418211	-2.532918	0.141396
H	1.349001	-1.027947	-1.732779
H	2.459497	-2.082942	-0.887342
H	3.485382	0.116399	-1.178143
H	3.273264	-0.263761	0.516871
H	2.724782	2.069914	0.073012
H	1.533389	1.632429	-1.127220
H	1.323916	0.722698	1.788536
H	0.723454	2.274040	1.253063
H	-1.255592	2.401400	0.514084
H	-3.435484	1.601097	0.328432
H	-2.765028	1.147137	-1.237061
H	-3.746951	-0.873769	-0.293546
H	-2.978888	-0.594368	1.264696
H	-1.688235	-2.279714	0.101019
H	-1.606793	-1.316652	-1.370391

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	C2	1.465405
N1	C11	1.463550
N1	C7	1.316075
C2	C3	1.524134
C2	H12	1.092663
C2	H13	1.087710
C3	C4	1.522749
C3	H14	1.093807
C3	H15	1.091934
C4	C5	1.521669
C4	H17	1.094681
C4	H16	1.091845
C5	C6	1.533829
C5	H19	1.093368
C5	H18	1.090890
C6	C7	1.495714
C6	H20	1.092797
C6	H21	1.089832
C7	N8	1.316323
N8	C9	1.451846
N8	H22	1.008311
C9	C10	1.513076
C9	H24	1.091929
C9	H23	1.088245
C10	C11	1.513938
C10	H26	1.091551
C10	H25	1.088863
C11	H28	1.092907
C11	H27	1.088723

Solvation input


CPCM Dielectric	-0.07771725Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-461.62180516	Eh
Nuclear Repulsion	682.26919058	Eh
Electronic Energy	-1143.89099575	Eh
One Electron Energy	-1962.20827007	Eh
Two Electron Energy	818.31727432	Eh
Potential Energy	-919.49503166	Eh
Kinetic Energy	457.87322650	Eh
Virial Ratio	2.00818694
Dispersion correction	-0.017546448	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.47929	-3.53602	-1.05673
y	-1.16298	1.72603	0.56304
z	-1.26715	1.55947	0.29232
μ [Debye]			3.13286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-461.62180516	Eh
Final Single Point Energy	-461.58442443
CPCM Dielectric	-0.07771725	Eh
Nuclear Repulsion	682.26919058	Eh
Zero point vibrational energy	0.26790092	Eh
Dispersion correction	-0.017546448	Eh


Total enthalpy	-461.3059518	Eh
Final Gibbs free energy	-461.35074762	Eh

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