/Diaminoalkane/Neutral n_11

Title:	/Diaminoalkane/Neutral n_11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330841
Program:	Orca 6.0.0 - RELEASE
Author:	Lee, Arthur
Formula:	C11H26N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

39
/Diaminoalkane/Neutral n_11
C	-2.616182	0.811605	-0.118075
H	-1.947857	0.219736	-0.750969
H	-2.850453	1.730870	-0.676077
N	-3.796843	-0.003710	0.172488
H	-4.462285	0.523357	0.724438
H	-4.268911	-0.273954	-0.680333
C	-1.888771	1.183071	1.166678
H	-1.636114	0.264568	1.704904
H	-2.570859	1.746259	1.815730
C	-0.631024	2.009501	0.917367
H	-0.894079	2.921989	0.369462
H	0.049310	1.447336	0.266906
C	0.100158	2.387808	2.202282
H	-0.579210	2.950281	2.853484
H	0.363601	1.476083	2.750764
C	1.360785	3.211466	1.956345
H	2.039578	2.648939	1.304551
H	1.096875	4.123418	1.407833
C	2.092825	3.589188	3.240734
H	2.356950	2.677223	3.788853
H	1.414083	4.151367	3.892896
C	3.353599	4.412668	2.994881
H	4.032408	3.850022	2.343208
H	3.089750	5.324560	2.446236
C	4.085380	4.790251	4.279450
H	4.348937	3.878801	4.828337
H	3.406965	5.353510	4.930970
C	5.346930	5.612857	4.033535
H	6.024637	5.048616	3.382157
H	5.082561	6.524142	3.484279
C	6.077282	5.985636	5.319919
H	6.353679	5.082277	5.871973
H	5.400520	6.553005	5.970914
C	7.333691	6.807818	5.069088
H	8.023387	6.228703	4.447405
H	7.065439	7.706632	4.493302
N	8.013585	7.111935	6.329362
H	8.859927	7.641137	6.165557
H	7.420227	7.679220	6.922132

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	1.100590
C1	H2	1.094313
C1	N4	1.463942
C1	C7	1.522401
N4	H6	1.011525
N4	H5	1.012552
C7	H8	1.094153
C7	H9	1.097130
C7	C10	1.525474
C10	H11	1.096372
C10	C13	1.526024
C10	H12	1.096350
C13	C16	1.525804
C13	H14	1.096349
C13	H15	1.096119
C16	C19	1.525848
C16	H18	1.096435
C16	H17	1.096372
C19	H20	1.096301
C19	C22	1.525816
C19	H21	1.096381
C22	H23	1.096371
C22	H24	1.096437
C22	C25	1.525841
C25	C28	1.525996
C25	H26	1.096121
C25	H27	1.096351
C28	C31	1.525504
C28	H30	1.096364
C28	H29	1.096334
C31	H33	1.097137
C31	C34	1.522322
C31	H32	1.094174
C34	H35	1.094324
C34	H36	1.100616
C34	N37	1.463910
N37	H38	1.011524
N37	H39	1.012552

Total SCF energy

	Value	Units
Total Energy	-544.80299825679617	Eh
Nuclear Repulsion	755.90185071878670	Eh
Electronic Energy	-1300.70484859239309	Eh
One Electron Energy	-2232.34175854932346	Eh
Two Electron Energy	931.63690995693037	Eh
Potential Energy	-1086.76954060446951	Eh
Kinetic Energy	541.96654234767345	Eh
Virial Ratio	2.00523363655778
Dispersion correction	-0.056183555	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-544.80299826	Eh
Final Single Point Energy	-544.85918536
Nuclear Repulsion	755.90185072	Eh
Zero point vibrational energy	0.37005101	Eh
Dispersion correction	-0.056183555	Eh


Total enthalpy	-544.47054318	Eh
Final Gibbs free energy	-544.53320307	Eh

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