dodine_CONF1088_octanol

Title:	dodine_CONF1088_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401913
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_CONF1088_octanol
N	-0.625653	1.721428	-0.109066
N	-0.116724	3.836013	-1.021914
N	1.117474	1.969185	-1.589199
C	-1.349100	-2.285087	-1.002403
C	-0.400253	-3.413219	-0.603827
C	-1.999436	-1.559278	0.168227
C	0.734655	-3.008721	0.336808
C	-2.944500	-0.452405	-0.285528
C	1.573280	-1.835453	-0.156735
C	-3.441527	0.450649	0.840482
C	2.776133	-1.545932	0.733145
C	-2.385472	1.285247	1.565193
C	3.567496	-0.318149	0.299756
C	-1.654145	2.316153	0.711363
C	4.788143	-0.060079	1.170008
C	0.049440	2.483041	-0.885558
H	-2.128058	-2.696310	-1.653258
H	-0.812950	-1.551969	-1.614438
H	0.030003	-3.844517	-1.513631
H	-0.974958	-4.218295	-0.134269
H	-1.219543	-1.133428	0.804189
H	-2.542497	-2.275273	0.795824
H	1.384200	-3.877373	0.487144
H	0.331507	-2.768825	1.325873
H	-2.446401	0.154526	-1.045138
H	-3.811368	-0.904641	-0.779344
H	1.917335	-2.032290	-1.178898
H	0.950679	-0.936260	-0.213081
H	-4.196785	1.133209	0.435790
H	-3.965590	-0.162227	1.582176
H	3.437498	-2.419595	0.747237
H	2.437915	-1.407283	1.766347
H	-1.646584	0.643307	2.053842
H	-2.891920	1.822430	2.372871
H	2.913172	0.558657	0.319341
H	3.882106	-0.436566	-0.742212
H	-2.408396	2.856923	0.114753
H	-1.228233	3.071383	1.388767
H	5.333109	0.827685	0.844847
H	4.507191	0.093827	2.214120
H	5.484336	-0.900975	1.139818
H	0.313416	4.290861	-1.811413
H	-1.016554	4.217788	-0.781935
H	1.308045	2.380110	-2.490463
H	1.133295	0.961684	-1.614764

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	1.443813
N1	C16	1.280135
N2	H42	1.007579
N2	C16	1.369940
N2	H43	1.006497
N3	H44	1.008689
N3	H45	1.007949
N3	C16	1.378352
C4	H18	1.095219
C4	C5	1.527041
C4	H17	1.095213
C4	C6	1.523191
C5	H20	1.094951
C5	C7	1.528538
C5	H19	1.094934
C6	C8	1.524535
C6	H21	1.092716
C6	H22	1.096103
C7	H23	1.095019
C7	C9	1.524282
C7	H24	1.094682
C8	H25	1.092463
C8	H26	1.095368
C8	C10	1.526578
C9	H28	1.095151
C9	H27	1.096328
C9	C11	1.523996
C10	C12	1.528729
C10	H29	1.095481
C10	H30	1.095614
C11	H31	1.095851
C11	H32	1.095957
C11	C13	1.523658
C12	H33	1.093993
C12	H34	1.094257
C12	C14	1.525330
C13	H36	1.094851
C13	C15	1.521157
C13	H35	1.094218
C14	H37	1.103300
C14	H38	1.100295
C15	H39	1.091257
C15	H40	1.092150
C15	H41	1.092109

Solvation input


CPCM Dielectric	-0.02253942Eh
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	-677.22735085	Eh
Nuclear Repulsion	1187.46758851	Eh
Electronic Energy	-1864.69493936	Eh
One Electron Energy	-3274.05107683	Eh
Two Electron Energy	1409.35613747	Eh
Potential Energy	-1351.00365576	Eh
Kinetic Energy	673.77630491	Eh
Virial Ratio	2.00512195
Dispersion correction	-0.019850237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68894	-3.78395	-0.09502
y	-8.15048	9.46269	1.31221
z	2.69493	-4.10667	-1.41174
μ [Debye]			4.90503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22735085	Eh
Final Single Point Energy	-677.24720109
CPCM Dielectric	-0.02253942	Eh
Nuclear Repulsion	1187.46758851	Eh
Dispersion correction	-0.019850237	Eh

Report data

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