dodine_CONF283_octanol

Title:	dodine_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401828
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_CONF283_octanol
N	-1.121447	2.253344	0.617374
N	0.952471	2.758971	-0.416391
N	0.832413	2.260860	1.825980
C	-1.744912	-2.516751	0.729285
C	-0.312267	-2.004365	0.861700
C	-2.416873	-2.221182	-0.612138
C	0.645064	-2.558929	-0.187598
C	-2.410198	-0.752677	-1.029695
C	2.103883	-2.154005	0.014503
C	-3.144302	0.170645	-0.064182
C	2.350643	-0.654388	-0.108875
C	-3.190704	1.629072	-0.511146
C	3.808133	-0.236838	0.068430
C	-1.822245	2.289084	-0.640667
C	4.754536	-0.784425	-0.990079
C	0.144719	2.424537	0.641015
H	-2.344217	-2.093768	1.540805
H	-1.754616	-3.599865	0.889604
H	0.061534	-2.269214	1.856704
H	-0.314017	-0.911391	0.831252
H	-3.451618	-2.576473	-0.567310
H	-1.937167	-2.812463	-1.397697
H	0.328338	-2.244265	-1.187452
H	0.578208	-3.652229	-0.183045
H	-1.376788	-0.416179	-1.155873
H	-2.869048	-0.669961	-2.020638
H	2.444241	-2.496773	0.998393
H	2.713743	-2.688959	-0.719063
H	-4.169886	-0.192306	0.063094
H	-2.683750	0.122437	0.925631
H	1.754431	-0.125243	0.638333
H	1.991738	-0.309274	-1.085860
H	-3.789608	2.201666	0.203344
H	-3.705428	1.705639	-1.474497
H	4.154016	-0.543127	1.060729
H	3.860475	0.856495	0.058981
H	-1.273044	1.793369	-1.456056
H	-1.974126	3.322431	-0.981108
H	4.434888	-0.498325	-1.994294
H	5.766743	-0.402161	-0.848719
H	4.817240	-1.872863	-0.963589
H	1.915479	2.464205	-0.362787
H	0.564163	2.655271	-1.339539
H	1.629276	2.864528	1.963904
H	0.230972	2.234877	2.634214

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	1.277905
N1	C14	1.440508
N2	C16	1.372012
N2	H42	1.008536
N2	H43	1.006846
N3	C16	1.379803
N3	H44	1.009172
N3	H45	1.007794
C4	H17	1.093913
C4	H18	1.094958
C4	C5	1.527267
C4	C6	1.529153
C5	H20	1.093399
C5	H19	1.095402
C5	C7	1.524812
C6	C8	1.526730
C6	H22	1.093999
C6	H21	1.094960
C7	C9	1.527403
C7	H24	1.095352
C7	H23	1.095005
C8	H25	1.094115
C8	H26	1.095150
C8	C10	1.524352
C9	C11	1.524783
C9	H27	1.096072
C9	H28	1.093720
C10	H30	1.092777
C10	H29	1.095333
C10	C12	1.526086
C11	C13	1.526454
C11	H32	1.096547
C11	H31	1.092604
C12	H34	1.094919
C12	C14	1.524819
C12	H33	1.094096
C13	H36	1.094626
C13	H35	1.094580
C13	C15	1.521832
C14	H38	1.098533
C14	H37	1.101006
C15	H40	1.091179
C15	H39	1.092005
C15	H41	1.090564

Solvation input


CPCM Dielectric	-0.02148333Eh
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	-677.22697991	Eh
Nuclear Repulsion	1205.25689610	Eh
Electronic Energy	-1882.48387601	Eh
One Electron Energy	-3308.88860773	Eh
Two Electron Energy	1426.40473172	Eh
Potential Energy	-1351.01327264	Eh
Kinetic Energy	673.78629273	Eh
Virial Ratio	2.00510650
Dispersion correction	-0.021396947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24608	-3.88807	1.35802
y	-9.85922	10.24774	0.38852
z	-4.08652	3.57551	-0.51101
μ [Debye]			3.81802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22697991	Eh
Final Single Point Energy	-677.24837685
CPCM Dielectric	-0.02148333	Eh
Nuclear Repulsion	1205.2568961	Eh
Dispersion correction	-0.021396947	Eh

Report data

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