dodine_CONF13_octanol

Title:	dodine_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401887
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_CONF13_octanol
N	-0.690384	1.651364	0.061078
N	0.062740	3.729373	-0.784829
N	1.137773	1.769425	-1.331710
C	-1.780212	-2.952690	-0.293624
C	-0.403993	-2.584271	-0.845229
C	-2.522745	-1.822341	0.416354
C	0.553862	-2.025696	0.200044
C	-2.896300	-0.653104	-0.487700
C	1.975046	-1.846878	-0.320777
C	-3.623712	0.475249	0.244486
C	2.872773	-1.093471	0.652640
C	-2.809930	1.268793	1.268744
C	4.291420	-0.883637	0.139860
C	-1.825219	2.279803	0.691674
C	5.164930	-0.113738	1.118554
C	0.107158	2.367423	-0.636954
H	-1.663295	-3.787343	0.405552
H	-2.401852	-3.332798	-1.111316
H	-0.505555	-1.859811	-1.659820
H	0.036639	-3.478355	-1.299224
H	-1.925511	-1.468904	1.261525
H	-3.438895	-2.230766	0.856543
H	0.570389	-2.684633	1.075836
H	0.184052	-1.059096	0.554933
H	-2.009582	-0.253676	-0.981771
H	-3.548903	-1.027468	-1.284252
H	2.411881	-2.826427	-0.543761
H	1.948311	-1.311184	-1.277587
H	-4.029233	1.178095	-0.491832
H	-4.495821	0.048100	0.751628
H	2.907060	-1.630528	1.607131
H	2.422540	-0.118656	0.873738
H	-2.278792	0.596370	1.948985
H	-3.511897	1.827584	1.895049
H	4.255699	-0.348925	-0.814884
H	4.749967	-1.854038	-0.074565
H	-2.386744	2.932266	0.002082
H	-1.502029	2.935430	1.513596
H	5.254390	-0.639672	2.071429
H	6.174159	0.031794	0.729838
H	4.749758	0.874275	1.328906
H	0.479749	4.114708	-1.617698
H	-0.789527	4.194843	-0.519506
H	1.992372	2.301636	-1.401345
H	1.306035	0.816622	-1.049459

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	C14	1.442372
N1	C16	1.279087
N2	C16	1.370674
N2	H42	1.007993
N2	H43	1.006686
N3	C16	1.379295
N3	H44	1.009176
N3	H45	1.007875
C4	H17	1.095063
C4	C6	1.527453
C4	C5	1.527737
C4	H18	1.095234
C5	H20	1.095287
C5	H19	1.094859
C5	C7	1.523840
C6	C8	1.524458
C6	H21	1.093581
C6	H22	1.095403
C7	H24	1.094085
C7	H23	1.096122
C7	C9	1.524137
C8	H25	1.090833
C8	H26	1.095689
C8	C10	1.529184
C9	H27	1.095474
C9	H28	1.096890
C9	C11	1.523508
C10	H30	1.095547
C10	H29	1.095721
C10	C12	1.530052
C11	H31	1.095746
C11	C13	1.523001
C11	H32	1.096293
C12	C14	1.524732
C12	H33	1.094070
C12	H34	1.094195
C13	H35	1.094865
C13	H36	1.094496
C13	C15	1.521054
C14	H38	1.099934
C14	H37	1.102976
C15	H40	1.091248
C15	H41	1.092147
C15	H39	1.092053

Solvation input


CPCM Dielectric	-0.02030882Eh
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	-677.22758542	Eh
Nuclear Repulsion	1183.62196676	Eh
Electronic Energy	-1860.84955218	Eh
One Electron Energy	-3266.03689127	Eh
Two Electron Energy	1405.18733909	Eh
Potential Energy	-1351.00788298	Eh
Kinetic Energy	673.78029756	Eh
Virial Ratio	2.00511634
Dispersion correction	-0.020052460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48811	-3.89534	0.59277
y	-7.63409	9.00073	1.36664
z	2.59461	-3.17034	-0.57574
μ [Debye]			4.05937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22758542	Eh
Final Single Point Energy	-677.24763788
CPCM Dielectric	-0.02030882	Eh
Nuclear Repulsion	1183.62196676	Eh
Dispersion correction	-0.020052460	Eh

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