dodine_CONF1226_octanol

Title:	dodine_CONF1226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401894
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_CONF1226_octanol
N	-2.830269	3.764391	0.652426
N	-0.489773	3.633597	0.227872
N	-1.816661	5.151584	-0.869000
C	-0.464724	-1.827841	-0.327177
C	0.408672	-2.648637	-1.269545
C	-1.798324	-1.440926	-0.957187
C	1.704277	-3.169282	-0.653083
C	-2.743277	-0.687770	-0.025539
C	2.685687	-2.079612	-0.234152
C	-2.251461	0.693457	0.391877
C	3.972865	-2.607301	0.394839
C	-3.234357	1.410341	1.307766
C	4.843924	-3.444169	-0.534764
C	-2.802406	2.812115	1.731519
C	6.138687	-3.892933	0.125803
C	-1.759592	4.134160	0.061376
H	0.070945	-0.928108	-0.013124
H	-0.651815	-2.404685	0.586477
H	0.644522	-2.051825	-2.158111
H	-0.172650	-3.503404	-1.630731
H	-2.299037	-2.350406	-1.304869
H	-1.615242	-0.837769	-1.853860
H	2.184182	-3.833354	-1.377366
H	1.466465	-3.794559	0.215414
H	-3.713061	-0.576557	-0.521535
H	-2.931305	-1.294906	0.867308
H	2.932706	-1.460299	-1.104336
H	2.203635	-1.409379	0.483127
H	-1.286514	0.611503	0.902775
H	-2.072853	1.291031	-0.507041
H	3.724643	-3.196689	1.285072
H	4.562227	-1.757641	0.755088
H	-3.381734	0.811000	2.212462
H	-4.213330	1.474463	0.821196
H	5.073707	-2.864188	-1.434729
H	4.294508	-4.325766	-0.875418
H	-3.506382	3.156249	2.496455
H	-1.834324	2.737030	2.252158
H	6.755408	-4.479977	-0.556779
H	6.736016	-3.040196	0.455670
H	5.941890	-4.513022	1.003161
H	0.269450	4.278389	0.072136
H	-0.335459	3.033433	1.020885
H	-1.183168	5.071734	-1.649965
H	-2.755809	5.377017	-1.156809

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	1.439461
N1	C16	1.277661
N2	C16	1.375036
N2	H42	1.008182
N2	H43	1.006419
N3	C16	1.379858
N3	H45	1.007796
N3	H44	1.008760
C4	H17	1.093202
C4	C5	1.524659
C4	C6	1.524829
C4	H18	1.096593
C5	H19	1.096065
C5	C7	1.526332
C5	H20	1.094996
C6	C8	1.525827
C6	H22	1.096057
C6	H21	1.094874
C7	H23	1.093566
C7	H24	1.096272
C7	C9	1.525139
C8	C10	1.524437
C8	H26	1.095967
C8	H25	1.094925
C9	H27	1.096261
C9	C11	1.526733
C9	H28	1.093652
C10	C12	1.522780
C10	H29	1.094923
C10	H30	1.094097
C11	H32	1.095011
C11	C13	1.524222
C11	H31	1.096133
C12	C14	1.526800
C12	H34	1.095103
C12	H33	1.095173
C13	H35	1.095041
C13	C15	1.521233
C13	H36	1.093214
C14	H38	1.101765
C14	H37	1.095051
C15	H41	1.092244
C15	H40	1.092142
C15	H39	1.091276

Solvation input


CPCM Dielectric	-0.02252220Eh
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	-677.22877577	Eh
Nuclear Repulsion	1090.79714203	Eh
Electronic Energy	-1768.02591780	Eh
One Electron Energy	-3079.62899008	Eh
Two Electron Energy	1311.60307228	Eh
Potential Energy	-1351.01662706	Eh
Kinetic Energy	673.78785130	Eh
Virial Ratio	2.00510684
Dispersion correction	-0.016480482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.01415	-12.60767	1.40648
y	-19.63219	19.59540	-0.03678
z	-0.62050	0.28825	-0.33225
μ [Debye]			3.67456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22877577	Eh
Final Single Point Energy	-677.24525625
CPCM Dielectric	-0.0225222	Eh
Nuclear Repulsion	1090.79714203	Eh
Dispersion correction	-0.016480482	Eh

Report data

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