dodine_CONF242_octanol

Title:	dodine_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401830
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_CONF242_octanol
N	-0.259813	1.831405	-0.221136
N	0.274208	4.071608	-0.733549
N	1.412474	2.315490	-1.713207
C	-1.465164	-2.028339	-1.004102
C	-0.418546	-3.129915	-1.158330
C	-2.167665	-2.020744	0.349216
C	0.731009	-3.083302	-0.153140
C	-3.315750	-1.014860	0.446475
C	1.505506	-1.769931	-0.148047
C	-2.915905	0.440855	0.211794
C	2.755917	-1.824052	0.723220
C	-1.986328	1.023037	1.274732
C	3.527855	-0.508123	0.787326
C	-1.214456	2.239678	0.778909
C	2.825186	0.580751	1.586097
C	0.396932	2.715692	-0.873022
H	-2.215165	-2.147431	-1.793533
H	-0.997267	-1.057282	-1.186215
H	-0.002821	-3.077043	-2.169993
H	-0.910400	-4.105703	-1.086942
H	-1.439915	-1.828650	1.143272
H	-2.564763	-3.021820	0.550002
H	1.419638	-3.903816	-0.381010
H	0.356606	-3.284852	0.855643
H	-4.085430	-1.290436	-0.282112
H	-3.787860	-1.108411	1.430238
H	1.798684	-1.516380	-1.174212
H	0.853186	-0.958750	0.185974
H	-2.444408	0.532585	-0.770039
H	-3.820836	1.054819	0.160678
H	3.416079	-2.608737	0.340013
H	2.482622	-2.131594	1.739150
H	-1.257915	0.276793	1.604459
H	-2.566534	1.294064	2.161671
H	3.717891	-0.150739	-0.230258
H	4.511096	-0.692021	1.229574
H	-1.941751	2.979452	0.404377
H	-0.718719	2.720395	1.634114
H	3.404716	1.505383	1.588974
H	1.840705	0.819080	1.182249
H	2.688775	0.277606	2.626301
H	0.666692	4.660696	-1.450476
H	-0.591467	4.420232	-0.356197
H	1.579456	2.883226	-2.530182
H	1.389447	1.330154	-1.923407

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	1.441569
N1	C16	1.279935
N2	H42	1.007498
N2	C16	1.368584
N2	H43	1.006641
N3	H45	1.007770
N3	H44	1.008789
N3	C16	1.377461
C4	H18	1.093181
C4	H17	1.095393
C4	C5	1.527307
C4	C6	1.524807
C5	H19	1.095027
C5	H20	1.095070
C5	C7	1.527762
C6	H22	1.095516
C6	H21	1.094096
C6	C8	1.529497
C7	H23	1.095161
C7	C9	1.524734
C7	H24	1.094734
C8	H25	1.095075
C8	H26	1.095185
C8	C10	1.527762
C9	H27	1.096930
C9	H28	1.093209
C9	C11	1.524980
C10	H29	1.093032
C10	H30	1.094744
C10	C12	1.527379
C11	H31	1.094711
C11	C13	1.526980
C11	H32	1.096078
C12	H33	1.093703
C12	C14	1.523759
C12	H34	1.093963
C13	H35	1.095132
C13	H36	1.093693
C13	C15	1.522309
C14	H37	1.102950
C14	H38	1.099190
C15	H39	1.091241
C15	H40	1.090457
C15	H41	1.092030

Solvation input


CPCM Dielectric	-0.02259555Eh
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	-677.22670722	Eh
Nuclear Repulsion	1204.30161194	Eh
Electronic Energy	-1881.52831916	Eh
One Electron Energy	-3307.94290270	Eh
Two Electron Energy	1426.41458354	Eh
Potential Energy	-1351.00702748	Eh
Kinetic Energy	673.78032026	Eh
Virial Ratio	2.00511500
Dispersion correction	-0.021137842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75712	-0.85255	-0.09543
y	-8.33309	9.88339	1.55030
z	3.26546	-4.42696	-1.16150
μ [Debye]			4.92979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22670722	Eh
Final Single Point Energy	-677.24784506
CPCM Dielectric	-0.02259555	Eh
Nuclear Repulsion	1204.30161194	Eh
Dispersion correction	-0.021137842	Eh

Report data

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