dodine_CONF1174_octanol

Title:	dodine_CONF1174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401902
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_CONF1174_octanol
N	-1.991684	3.652305	1.229833
N	-3.681493	5.169293	0.531687
N	-3.379230	4.661387	2.755757
C	0.307933	-1.807955	0.873033
C	0.778108	-2.333127	-0.479181
C	-1.036365	-1.085614	0.835496
C	2.074830	-3.129735	-0.394916
C	-1.031854	0.223035	0.052534
C	2.527583	-3.670189	-1.746798
C	-2.400786	0.893572	0.029236
C	3.780651	-4.539935	-1.694797
C	-2.446704	2.206574	-0.746868
C	5.046844	-3.802323	-1.272183
C	-1.627657	3.344300	-0.131216
C	6.279447	-4.693705	-1.304204
C	-2.966374	4.448845	1.457549
H	1.068983	-1.138662	1.290217
H	0.234747	-2.649575	1.569677
H	0.916659	-1.502389	-1.178315
H	-0.007048	-2.964301	-0.911476
H	-1.354773	-0.877286	1.862184
H	-1.794282	-1.758497	0.417984
H	1.943686	-3.966116	0.301265
H	2.855026	-2.495617	0.037973
H	-0.288410	0.894688	0.494234
H	-0.706727	0.046160	-0.977789
H	1.711160	-4.256601	-2.181180
H	2.695239	-2.834390	-2.435465
H	-3.122033	0.199721	-0.415294
H	-2.741949	1.064421	1.054621
H	3.945535	-4.980493	-2.683751
H	3.608854	-5.383549	-1.016519
H	-3.489919	2.525021	-0.843723
H	-2.089284	2.038651	-1.768874
H	4.926316	-3.393974	-0.265025
H	5.200414	-2.942025	-1.931757
H	-0.572137	3.058243	-0.136535
H	-1.682308	4.211459	-0.806368
H	7.176386	-4.151376	-1.000615
H	6.170121	-5.546724	-0.631012
H	6.459779	-5.089679	-2.305891
H	-4.603543	5.470421	0.804944
H	-3.647912	4.855244	-0.423737
H	-3.748373	5.577675	2.961589
H	-2.708456	4.357604	3.443911

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	1.279199
N1	C14	1.442164
N2	H43	1.006275
N2	H42	1.007732
N2	C16	1.373922
N3	C16	1.378756
N3	H44	1.009067
N3	H45	1.007858
C4	H17	1.095989
C4	H18	1.094986
C4	C5	1.524911
C4	C6	1.526539
C5	C7	1.524196
C5	H19	1.094582
C5	H20	1.096234
C6	H21	1.094930
C6	C8	1.524996
C6	H22	1.096141
C7	H24	1.094625
C7	H23	1.096084
C7	C9	1.524684
C8	H25	1.094955
C8	C10	1.524512
C8	H26	1.094787
C9	C11	1.526218
C9	H27	1.095040
C9	H28	1.095870
C10	H30	1.094073
C10	C12	1.525916
C10	H29	1.095095
C11	H31	1.095129
C11	C13	1.525096
C11	H32	1.096020
C12	H34	1.095648
C12	H33	1.095028
C12	C14	1.531106
C13	H35	1.093455
C13	C15	1.521479
C13	H36	1.094867
C14	H37	1.093608
C14	H38	1.100355
C15	H39	1.091232
C15	H40	1.092145
C15	H41	1.092104

Solvation input


CPCM Dielectric	-0.02328265Eh
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	-677.22924331	Eh
Nuclear Repulsion	1065.28009865	Eh
Electronic Energy	-1742.50934196	Eh
One Electron Energy	-3029.15193525	Eh
Two Electron Energy	1286.64259329	Eh
Potential Energy	-1351.00284319	Eh
Kinetic Energy	673.77359987	Eh
Virial Ratio	2.00512879
Dispersion correction	-0.015943038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.14873	-16.33423	-1.18550
y	-20.16559	21.22267	1.05708
z	-7.32141	6.99230	-0.32912
μ [Debye]			4.12301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22924331	Eh
Final Single Point Energy	-677.24518635
CPCM Dielectric	-0.02328265	Eh
Nuclear Repulsion	1065.28009865	Eh
Dispersion correction	-0.015943038	Eh

Report data

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