/Diaminoalkane/Neutral n_12

Title:	/Diaminoalkane/Neutral n_12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330840
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C12H28N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

42
/Diaminoalkane/Neutral n_12
C	-2.631936	0.805083	-0.116255
H	-1.966005	0.208532	-0.747278
H	-2.863869	1.722744	-0.677852
N	-3.814797	-0.005362	0.178828
H	-4.478192	0.526105	0.729021
H	-4.288406	-0.277886	-0.672408
C	-1.902274	1.179680	1.166317
H	-1.652070	0.262666	1.708222
H	-2.582062	1.747728	1.813530
C	-0.642139	2.001129	0.912622
H	-0.902704	2.912113	0.361052
H	0.036088	1.434098	0.264183
C	0.090688	2.382490	2.195669
H	-0.586860	2.949520	2.844790
H	0.351549	1.472172	2.747723
C	1.353683	3.201567	1.946494
H	2.030912	2.634743	1.296806
H	1.092369	4.112270	1.394697
C	2.086518	3.581854	3.229700
H	2.348707	2.671025	3.780682
H	1.408806	4.147356	3.880046
C	3.348876	4.402214	2.981733
H	4.026400	3.836987	2.330944
H	3.086648	5.313532	2.431441
C	4.081833	4.781092	4.265284
H	4.344176	3.869746	4.815364
H	3.404338	5.346053	4.916295
C	5.344169	5.601678	4.017674
H	6.021840	5.036899	3.366770
H	5.081980	6.513287	3.468012
C	6.077191	5.980081	5.301579
H	6.338806	5.068166	5.851080
H	5.399063	6.544374	5.952516
C	7.339847	6.800811	5.054632
H	8.023445	6.237475	4.408052
H	7.081913	7.716675	4.509305
C	8.066822	7.174913	6.346004
H	8.325583	6.263680	6.894423
H	7.388680	7.738030	6.994898
N	9.287592	7.962129	6.182328
H	9.956449	7.463922	5.608274
H	9.086566	8.833137	5.706911

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	1.100584
C1	H2	1.094316
C1	N4	1.463918
C1	C7	1.522406
N4	H6	1.011522
N4	H5	1.012552
C7	H9	1.097121
C7	H8	1.094156
C7	C10	1.525477
C10	C13	1.526002
C10	H11	1.096365
C10	H12	1.096353
C13	H14	1.096336
C13	C16	1.525822
C13	H15	1.096125
C16	H18	1.096424
C16	H17	1.096368
C16	C19	1.525871
C19	H20	1.096327
C19	H21	1.096374
C19	C22	1.525787
C22	H24	1.096397
C22	C25	1.525869
C22	H23	1.096379
C25	C28	1.525832
C25	H27	1.096356
C25	H26	1.096341
C28	H29	1.096307
C28	C31	1.526081
C28	H30	1.096313
C31	H32	1.096350
C31	C34	1.526067
C31	H33	1.096359
C34	H36	1.096685
C34	C37	1.528426
C34	H35	1.096686
C37	H38	1.094562
C37	N40	1.461772
C37	H39	1.094550
N40	H42	1.012466
N40	H41	1.012481

Total SCF energy

	Value	Units
Total Energy	-584.15069371972072	Eh
Nuclear Repulsion	838.06139146113276	Eh
Electronic Energy	-1422.21208694289339	Eh
One Electron Energy	-2448.38254676091310	Eh
Two Electron Energy	1026.17045981801971	Eh
Potential Energy	-1165.25774312767271	Eh
Kinetic Energy	581.10704940795210	Eh
Virial Ratio	2.00523766544369
Dispersion correction	-0.061110966	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-584.15069372	Eh
Final Single Point Energy	-584.2118049
Nuclear Repulsion	838.06139146	Eh
Zero point vibrational energy	0.39874714	Eh
Dispersion correction	-0.061110966	Eh


Total enthalpy	-583.7931219	Eh
Final Gibbs free energy	-583.85872798	Eh

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