dodine_CONF1582_octanol

Title:	dodine_CONF1582_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401861
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_CONF1582_octanol
N	-1.297956	3.788147	-0.455311
N	-0.187352	3.472761	1.619570
N	0.690517	4.846322	-0.005649
C	-1.383386	-3.148452	-0.295281
C	-0.381020	-3.894739	0.583084
C	-1.638425	-1.709626	0.136889
C	1.011423	-3.272354	0.665088
C	-2.744796	-1.036806	-0.667936
C	1.721625	-3.167685	-0.680550
C	-3.054799	0.393537	-0.234362
C	3.179728	-2.726402	-0.584670
C	-1.923892	1.384012	-0.484838
C	3.378220	-1.305688	-0.068185
C	-2.308806	2.816154	-0.116629
C	4.838436	-0.878767	-0.078400
C	-0.335465	4.000557	0.359743
H	-2.329965	-3.698883	-0.280991
H	-1.051469	-3.160134	-1.338643
H	-0.288156	-4.922535	0.216647
H	-0.791087	-3.973195	1.595348
H	-0.713701	-1.132475	0.048055
H	-1.906093	-1.692412	1.200186
H	1.621981	-3.881699	1.340193
H	0.947534	-2.286622	1.134573
H	-2.478166	-1.041971	-1.730922
H	-3.656925	-1.636700	-0.584006
H	1.680590	-4.143442	-1.176603
H	1.183483	-2.474928	-1.336378
H	-3.947311	0.738082	-0.767063
H	-3.319306	0.399145	0.829355
H	3.637600	-2.805594	-1.576324
H	3.729177	-3.425552	0.056197
H	-1.641336	1.357110	-1.542392
H	-1.032153	1.089600	0.077453
H	2.985697	-1.215751	0.948495
H	2.791958	-0.613978	-0.682139
H	-3.216844	3.074764	-0.670052
H	-2.606074	2.844048	0.943184
H	4.961933	0.140568	0.291148
H	5.448228	-1.530394	0.551136
H	5.256615	-0.914002	-1.086655
H	0.749530	3.441125	1.989340
H	-0.710848	2.640494	1.833754
H	1.111251	5.380110	0.740586
H	0.468105	5.421631	-0.803002

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	1.278992
N1	C14	1.442669
N2	C16	1.373925
N2	H42	1.007710
N2	H43	1.006276
N3	C16	1.378938
N3	H45	1.008077
N3	H44	1.009363
C4	H17	1.095075
C4	H18	1.094947
C4	C6	1.523823
C4	C5	1.527484
C5	H20	1.094983
C5	C7	1.527411
C5	H19	1.095109
C6	H22	1.096605
C6	H21	1.093668
C6	C8	1.524627
C7	H23	1.095376
C7	H24	1.093694
C7	C9	1.525151
C8	C10	1.526424
C8	H25	1.095928
C8	H26	1.094941
C9	C11	1.526430
C9	H28	1.095271
C9	H27	1.095379
C10	C12	1.524050
C10	H29	1.095016
C10	H30	1.096125
C11	C13	1.524659
C11	H32	1.096091
C11	H31	1.095124
C12	C14	1.527995
C12	H33	1.094980
C12	H34	1.094554
C13	H36	1.095037
C13	C15	1.521380
C13	H35	1.093527
C14	H38	1.101068
C14	H37	1.094390
C15	H39	1.091266
C15	H41	1.092105
C15	H40	1.092144

Solvation input


CPCM Dielectric	-0.02389139Eh
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	-677.22915172	Eh
Nuclear Repulsion	1119.79590709	Eh
Electronic Energy	-1797.02505881	Eh
One Electron Energy	-3137.48884638	Eh
Two Electron Energy	1340.46378757	Eh
Potential Energy	-1351.00646629	Eh
Kinetic Energy	673.77731457	Eh
Virial Ratio	2.00512311
Dispersion correction	-0.016873288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44028	-5.64991	0.79037
y	-16.92944	16.76438	-0.16506
z	0.35184	0.96537	1.31721
μ [Debye]			3.92703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22915172	Eh
Final Single Point Energy	-677.24602501
CPCM Dielectric	-0.02389139	Eh
Nuclear Repulsion	1119.79590709	Eh
Dispersion correction	-0.016873288	Eh

Report data

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