/BIH/1e- BI+

Title:	/BIH/1e- BI+
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/478830
Program:	Orca 6.0.1 - RELEASE
Author:	Bandeira, Nuno
Formula:	C15H15N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

32
/BIH/1e- BI+
C	1.442227	-2.884047	-2.048429
C	2.790186	-3.036841	-2.354153
C	1.138258	-2.050226	-0.971705
H	3.075928	-3.677526	-3.187541
C	3.796105	-2.382572	-1.615141
C	2.138547	-1.400263	-0.236422
H	4.839324	-2.532293	-1.890771
C	3.491474	-1.551950	-0.542228
H	4.268815	-1.050139	0.030656
H	0.665440	-3.385627	-2.622227
N	-0.069545	-1.687743	-0.403128
N	1.494732	-0.660433	0.739294
C	2.168312	0.209560	1.684335
H	2.627263	-0.383941	2.483647
H	2.942723	0.773569	1.153989
H	1.447108	0.909483	2.113437
C	-1.360134	-2.192018	-0.831979
H	-2.095629	-2.030797	-0.040008
H	-1.682378	-1.678649	-1.745431
H	-1.272096	-3.266229	-1.025275
C	0.170656	-0.851439	0.619975
C	-0.851515	-0.242297	1.471647
C	-1.885158	0.510042	0.894363
C	-0.795357	-0.413059	2.862743
C	-2.855133	1.088883	1.709189
C	-1.772795	0.165324	3.668996
C	-2.800589	0.916068	3.094016
H	-1.918352	0.655052	-0.185067
H	-0.000644	-1.010324	3.308714
H	-3.653544	1.679207	1.260861
H	-1.732968	0.025526	4.748719
H	-3.562694	1.368715	3.728166

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	C3	1.395346
C1	C2	1.390614
C1	H10	1.088221
C2	H4	1.089340
C2	C5	1.409283
C3	C6	1.401310
C3	N11	1.383279
C5	C8	1.390638
C5	H7	1.089355
C6	C8	1.395327
C6	N12	1.383426
C8	H9	1.088241
N11	C21	1.343071
N11	C17	1.450457
N12	C21	1.343093
N12	C13	1.450414
C13	H15	1.095028
C13	H14	1.096257
C13	H16	1.092774
C17	H18	1.092778
C17	H20	1.095008
C17	H19	1.096259
C21	C22	1.463295
C22	C24	1.402662
C22	C23	1.402743
C23	C25	1.392785
C23	H28	1.089632
C24	H29	1.089580
C24	C26	1.392823
C25	C27	1.396634
C25	H30	1.089468
C26	H31	1.089464
C26	C27	1.396631
C27	H32	1.089881

Solvation input


CPCM Dielectric	-0.07272504617205Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
C	2.0400
H	1.3200
N	1.8600

Total SCF energy

	Value	Units
Total Energy	-688.74255152645094	Eh
Nuclear Repulsion	1106.53442521429270	Eh
Electronic Energy	-1795.20423020977387	Eh
One Electron Energy	-3109.52147770487045	Eh
Two Electron Energy	1314.31724749509658	Eh
Potential Energy	-1378.23583334087584	Eh
Kinetic Energy	689.49328181442490	Eh
Virial Ratio	1.99891118549263

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.445664991	1.425402412	-0.020262580
y	0.856088877	-0.844910261	0.011178617
z	1.207240951	-1.190131001	0.017109950
μ [Debye]			0.073152752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-688.74255153	Eh
Dispersion correction	-0.03606018	Eh
Final Single Point Energy	-689.03315832	Eh
CPCM Dielectric	-0.07272505	Eh
Nuclear Repulsion	1106.53442521	Eh
Zero point vibrational energy	0.27195035	Eh


Total enthalpy	-688.74622092	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01915195	Eh
Rotational entropy	0.0154596	Eh
Translational entropy	0.02000899	Eh
Final entropy	0.05462055	Eh
Final Gibbs free energy	-688.80084147	Eh

Report data

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