/Diaminoalkane/Neutral n_8

Title:	/Diaminoalkane/Neutral n_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330844
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C8H20N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

30
/Diaminoalkane/Neutral n_8
C	-2.608850	0.824392	-0.106352
H	-1.943552	0.230153	-0.740204
H	-2.842750	1.743320	-0.665069
N	-3.790181	0.011997	0.189104
H	-4.453436	0.541500	0.741342
H	-4.264757	-0.259823	-0.661810
C	-1.876951	1.196244	1.175752
H	-1.624855	0.278022	1.714696
H	-2.555777	1.762103	1.825860
C	-0.618021	2.019265	0.921422
H	-0.880426	2.931568	0.372940
H	0.059222	1.454421	0.270072
C	0.117218	2.397597	2.203972
H	-0.558855	2.963340	2.855713
H	0.379267	1.486102	2.753466
C	1.379696	3.217033	1.953446
H	2.056151	2.650848	1.302532
H	1.117561	4.128214	1.403017
C	2.114238	3.596399	3.236151
H	2.375701	2.684979	3.786449
H	1.437187	4.162045	3.887020
C	3.377112	4.415684	2.986515
H	4.059777	3.850708	2.340372
H	3.119471	5.330927	2.439994
C	4.105226	4.791181	4.276752
H	4.363136	3.880537	4.826586
H	3.427923	5.356005	4.925093
N	5.326769	5.576849	4.111971
H	5.995102	5.077433	3.538348
H	5.126683	6.447763	3.635993

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	N4	1.463838
C1	H2	1.094308
C1	C7	1.522413
C1	H3	1.100592
N4	H5	1.012545
N4	H6	1.011515
C7	H8	1.094141
C7	H9	1.097106
C7	C10	1.525435
C10	H12	1.096341
C10	H11	1.096351
C10	C13	1.525990
C13	H15	1.096101
C13	H14	1.096315
C13	C16	1.525808
C16	H18	1.096329
C16	C19	1.526041
C16	H17	1.096287
C19	C22	1.525909
C19	H20	1.096302
C19	H21	1.096350
C22	H24	1.096692
C22	C25	1.528352
C22	H23	1.096691
C25	N28	1.461709
C25	H27	1.094583
C25	H26	1.094581
N28	H30	1.012463
N28	H29	1.012486

Total SCF energy

	Value	Units
Total Energy	-426.75937365962346	Eh
Nuclear Repulsion	521.54493512236752	Eh
Electronic Energy	-948.30430989562865	Eh
One Electron Energy	-1607.96604315190916	Eh
Two Electron Energy	659.66173325628051	Eh
Potential Energy	-851.31353584237263	Eh
Kinetic Energy	424.55416218274922	Eh
Virial Ratio	2.00519418174006
Dispersion correction	-0.041636935	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-426.75937366	Eh
Final Single Point Energy	-426.80227134
Nuclear Repulsion	521.54493512	Eh
Zero point vibrational energy	0.28393726	Eh
Dispersion correction	-0.041636935	Eh


Total enthalpy	-426.50380317	Eh
Final Gibbs free energy	-426.55737151	Eh

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