dodine_CONF185_octanol

Title:	dodine_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401844
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF185_octanol
N	-3.421929	4.235932	0.663656
N	-2.360810	6.148001	1.566139
N	-4.479245	6.277801	0.666427
C	-0.539709	-2.617432	-0.350508
C	0.582634	-3.619030	-0.092257
C	-0.286149	-1.221397	0.208589
C	1.893145	-3.295377	-0.800329
C	-1.468198	-0.282500	0.002787
C	2.964357	-4.357118	-0.581481
C	-1.242772	1.119877	0.555318
C	4.275542	-4.046530	-1.292214
C	-2.441466	2.034062	0.342489
C	5.346886	-5.107845	-1.074452
C	-2.238685	3.440211	0.885874
C	6.653355	-4.787848	-1.784945
C	-3.393477	5.478913	0.959981
H	-1.464950	-3.007012	0.086571
H	-0.722513	-2.549214	-1.428780
H	0.247019	-4.611378	-0.411032
H	0.759720	-3.694089	0.986440
H	0.603241	-0.784659	-0.256281
H	-0.063652	-1.297117	1.279098
H	2.275833	-2.327896	-0.460554
H	1.704701	-3.186928	-1.874521
H	-1.693822	-0.215181	-1.067276
H	-2.358627	-0.715007	0.472311
H	3.151283	-4.466955	0.492538
H	2.587793	-5.327647	-0.923397
H	-1.015559	1.056313	1.625404
H	-0.356930	1.558819	0.082779
H	4.653431	-3.076552	-0.950203
H	4.089145	-3.936424	-2.366338
H	-3.324692	1.595402	0.817752
H	-2.667812	2.098071	-0.726785
H	4.972040	-6.076687	-1.419171
H	5.533450	-5.220084	-0.001824
H	-1.990059	3.368566	1.955629
H	-1.345154	3.869811	0.404370
H	7.075791	-3.843513	-1.435376
H	7.402502	-5.563115	-1.616339
H	6.509263	-4.702074	-2.864009
H	-2.309857	7.143225	1.415895
H	-1.456825	5.704874	1.549692
H	-4.665484	7.026308	1.317339
H	-5.310547	5.750158	0.451308

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C16	1.278131
N1	C14	1.443128
N2	C16	1.371681
N2	H42	1.007790
N2	H43	1.006887
N3	C16	1.379597
N3	H45	1.007842
N3	H44	1.009274
C4	H17	1.094934
C4	H18	1.095784
C4	C5	1.526285
C4	C6	1.525056
C5	H20	1.095710
C5	C7	1.524322
C5	H19	1.094993
C6	H21	1.094467
C6	H22	1.096005
C6	C8	1.523523
C7	H23	1.094494
C7	H24	1.095975
C7	C9	1.524035
C8	H25	1.095661
C8	H26	1.095618
C8	C10	1.524063
C9	H27	1.095683
C9	H28	1.095734
C9	C11	1.523421
C10	H30	1.095755
C10	H29	1.095787
C10	C12	1.522464
C11	H32	1.095723
C11	C13	1.523676
C11	H31	1.095732
C12	H33	1.094708
C12	H34	1.094841
C12	C14	1.521066
C13	H36	1.094502
C13	H35	1.094530
C13	C15	1.521203
C14	H37	1.100601
C14	H38	1.102180
C15	H41	1.092016
C15	H40	1.091187
C15	H39	1.091980

Solvation input


CPCM Dielectric	-0.02353754Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.23488367	Eh
Nuclear Repulsion	1023.75727445	Eh
Electronic Energy	-1700.99215812	Eh
One Electron Energy	-2945.87085407	Eh
Two Electron Energy	1244.87869595	Eh
Potential Energy	-1351.02051066	Eh
Kinetic Energy	673.78562699	Eh
Virial Ratio	2.00511922
Dispersion correction	-0.014449607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.64006	-19.07180	0.56826
y	-23.81556	25.14537	1.32981
z	-4.47343	5.09206	0.61863
μ [Debye]			3.99800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23488367	Eh
Final Single Point Energy	-677.24933328
CPCM Dielectric	-0.02353754	Eh
Nuclear Repulsion	1023.75727445	Eh
Dispersion correction	-0.014449607	Eh

Report data

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