/Diaminoalkane/Neutral n_10

Title:	/Diaminoalkane/Neutral n_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330842
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C10H24N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

36
/Diaminoalkane/Neutral n_10
C	-2.620500	0.815387	-0.111128
H	-1.954802	0.219696	-0.743205
H	-2.852899	1.733667	-0.671529
N	-3.802952	0.004362	0.183747
H	-4.466422	0.535131	0.734512
H	-4.276669	-0.267914	-0.667497
C	-1.890090	1.188636	1.171414
H	-1.639648	0.271048	1.712229
H	-2.569382	1.756152	1.819601
C	-0.629984	2.010140	0.917719
H	-0.890692	2.921559	0.366952
H	0.047853	1.443461	0.268563
C	0.103521	2.390457	2.200671
H	-0.573201	2.958061	2.850151
H	0.363711	1.479795	2.752453
C	1.367253	3.208217	1.951049
H	2.044065	2.640245	1.301934
H	1.106849	4.118743	1.398543
C	2.100166	3.588780	3.234149
H	2.359962	2.678274	3.786757
H	1.423514	4.157044	3.883154
C	3.364638	4.405646	2.985155
H	4.041842	3.836934	2.337199
H	3.105252	5.315866	2.431850
C	4.096591	4.786985	4.268734
H	4.354532	3.876522	4.822342
H	3.419075	5.356009	4.916186
C	5.362267	5.602907	4.020798
H	6.045515	5.034449	3.378340
H	5.107990	6.516823	3.470480
C	6.087400	5.981342	5.312017
H	6.343152	5.072174	5.865164
H	5.409086	6.549043	5.956716
N	7.310448	6.764818	5.147034
H	7.981019	6.259479	4.581224
H	7.113257	7.631137	4.661458

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	H3	1.100589
C1	H2	1.094314
C1	N4	1.463867
C1	C7	1.522408
N4	H6	1.011513
N4	H5	1.012546
C7	H8	1.094153
C7	C10	1.525483
C7	H9	1.097114
C10	H11	1.096356
C10	C13	1.525987
C10	H12	1.096354
C13	C16	1.525799
C13	H14	1.096335
C13	H15	1.096115
C16	H17	1.096365
C16	H18	1.096417
C16	C19	1.525888
C19	H20	1.096308
C19	C22	1.525830
C19	H21	1.096353
C22	H24	1.096325
C22	H23	1.096305
C22	C25	1.526024
C25	H26	1.096339
C25	H27	1.096362
C25	C28	1.526151
C28	H30	1.096699
C28	C31	1.528489
C28	H29	1.096688
C31	N34	1.461814
C31	H33	1.094546
C31	H32	1.094517
N34	H36	1.012510
N34	H35	1.012509

Total SCF energy

	Value	Units
Total Energy	-505.45440503533581	Eh
Nuclear Repulsion	675.74442584718872	Eh
Electronic Energy	-1181.19883185710751	Eh
One Electron Energy	-2020.06350306484455	Eh
Two Electron Energy	838.86467120773693	Eh
Potential Energy	-1008.28306258543944	Eh
Kinetic Energy	502.82865755010357	Eh
Virial Ratio	2.00522195273839
Dispersion correction	-0.051373288	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-505.45440504	Eh
Final Single Point Energy	-505.5070404
Nuclear Repulsion	675.74442585	Eh
Zero point vibrational energy	0.34134147	Eh
Dispersion correction	-0.051373288	Eh


Total enthalpy	-505.14846598	Eh
Final Gibbs free energy	-505.20810791	Eh

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