dodine_CONF630_octanol

Title:	dodine_CONF630_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401779
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_CONF630_octanol
N	-1.498717	2.858560	0.158336
N	-1.872104	5.106654	0.798206
N	0.187458	4.115907	1.086372
C	-0.742583	-1.576183	-0.018849
C	0.241047	-2.319772	-0.913994
C	-2.193357	-1.760377	-0.449522
C	1.695391	-2.147118	-0.491841
C	-3.215746	-1.148254	0.506832
C	2.668706	-2.890384	-1.400220
C	-3.050055	0.346899	0.767229
C	4.141981	-2.681452	-1.060146
C	-3.183717	1.220590	-0.472866
C	4.568772	-3.254225	0.287014
C	-2.885134	2.688230	-0.199182
C	6.060201	-3.097810	0.543562
C	-1.112935	3.973828	0.649286
H	-0.485927	-0.511613	-0.014111
H	-0.624547	-1.920850	1.015140
H	0.120216	-1.976102	-1.947626
H	-0.009805	-3.386595	-0.919501
H	-2.405106	-2.831186	-0.537908
H	-2.326897	-1.350986	-1.456000
H	1.809053	-2.488243	0.542080
H	1.948603	-1.080667	-0.489098
H	-4.221418	-1.338422	0.116888
H	-3.161092	-1.677461	1.464068
H	2.441292	-3.962284	-1.377520
H	2.498375	-2.569902	-2.433306
H	-3.803090	0.659550	1.498981
H	-2.083251	0.536120	1.240921
H	4.373823	-1.610612	-1.089319
H	4.752510	-3.140639	-1.844790
H	-4.198622	1.131789	-0.874402
H	-2.509972	0.874632	-1.262139
H	4.301034	-4.315244	0.328230
H	4.013407	-2.770495	1.095249
H	-3.139786	3.269202	-1.097054
H	-3.577763	3.037453	0.584631
H	6.347465	-3.517294	1.509147
H	6.651930	-3.604101	-0.222145
H	6.356539	-2.046677	0.543196
H	-1.583567	5.756936	1.512546
H	-2.872475	4.995471	0.757977
H	0.599800	5.028651	0.962086
H	0.796310	3.379397	0.765319

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	1.441868
N1	C16	1.278156
N2	H42	1.008168
N2	H43	1.007334
N2	C16	1.371791
N3	H45	1.008079
N3	H44	1.009245
N3	C16	1.379222
C4	H17	1.095082
C4	C6	1.524517
C4	H18	1.096294
C4	C5	1.523725
C5	C7	1.524185
C5	H19	1.095949
C5	H20	1.095933
C6	C8	1.527935
C6	H22	1.094729
C6	H21	1.095117
C7	H23	1.094659
C7	H24	1.096103
C7	C9	1.524775
C8	C10	1.526677
C8	H26	1.095147
C8	H25	1.095261
C9	H28	1.094983
C9	C11	1.526382
C9	H27	1.095994
C10	H30	1.093114
C10	H29	1.095570
C10	C12	1.522839
C11	H32	1.095109
C11	C13	1.524815
C11	H31	1.096038
C12	H34	1.093879
C12	H33	1.095057
C12	C14	1.522505
C13	C15	1.521395
C13	H36	1.093466
C13	H35	1.095054
C14	H38	1.102749
C14	H37	1.099341
C15	H40	1.092145
C15	H39	1.091257
C15	H41	1.092107

Solvation input


CPCM Dielectric	-0.02237159Eh
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	-677.23162643	Eh
Nuclear Repulsion	1091.90820774	Eh
Electronic Energy	-1769.13983417	Eh
One Electron Energy	-3082.68347674	Eh
Two Electron Energy	1313.54364257	Eh
Potential Energy	-1351.01218746	Eh
Kinetic Energy	673.78056102	Eh
Virial Ratio	2.00512194
Dispersion correction	-0.016032054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.19826	-9.34627	-0.14801
y	-16.25722	17.79617	1.53895
z	-1.50653	1.94587	0.43934
μ [Debye]			4.08533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23162643	Eh
Final Single Point Energy	-677.24765849
CPCM Dielectric	-0.02237159	Eh
Nuclear Repulsion	1091.90820774	Eh
Dispersion correction	-0.016032054	Eh

Report data

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