dodine_CONF969_octanol

Title:	dodine_CONF969_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401737
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_CONF969_octanol
N	-2.931088	3.582072	0.926448
N	-3.041636	5.926142	0.640070
N	-4.942882	4.626643	0.534176
C	-0.213318	-2.396121	-0.531153
C	1.246017	-2.613342	-0.145892
C	-0.598556	-0.939971	-0.777813
C	1.588740	-4.090332	0.017174
C	-0.510429	-0.044160	0.453119
C	3.014786	-4.362020	0.490687
C	-1.018209	1.370054	0.197306
C	4.119952	-3.841917	-0.425638
C	-0.937144	2.267991	1.424858
C	4.095477	-4.425243	-1.833703
C	-1.517600	3.657983	1.204511
C	5.269028	-3.956242	-2.681554
C	-3.576113	4.664497	0.713167
H	-0.860515	-2.813536	0.248538
H	-0.425270	-2.974115	-1.436842
H	1.472653	-2.089086	0.788462
H	1.885477	-2.159424	-0.910605
H	-1.624367	-0.909793	-1.159746
H	0.030498	-0.527851	-1.574964
H	1.402357	-4.611973	-0.927309
H	0.895608	-4.534756	0.739167
H	-1.091419	-0.493178	1.267036
H	0.523286	0.003738	0.810612
H	3.147333	-3.925776	1.486184
H	3.142413	-5.442108	0.618712
H	-0.440873	1.821457	-0.618156
H	-2.054344	1.327173	-0.150662
H	5.086954	-4.071248	0.034319
H	4.075427	-2.749656	-0.485866
H	0.108467	2.369910	1.732853
H	-1.459441	1.794225	2.262818
H	3.161705	-4.155581	-2.335221
H	4.100915	-5.518532	-1.773677
H	-1.306641	4.263183	2.099820
H	-0.958496	4.139100	0.386780
H	5.233994	-4.378337	-3.687204
H	5.274771	-2.868865	-2.783792
H	6.223108	-4.247136	-2.236722
H	-3.664871	6.700159	0.807568
H	-2.129522	6.058334	1.045047
H	-5.327560	5.327745	-0.080726
H	-5.293960	3.703994	0.331530

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	1.277963
N1	C14	1.442577
N2	C16	1.372136
N2	H42	1.007760
N2	H43	1.006694
N3	C16	1.378959
N3	H44	1.008774
N3	H45	1.007771
C4	C5	1.524883
C4	C6	1.526310
C4	H18	1.095113
C4	H17	1.095909
C5	H19	1.095092
C5	H20	1.095325
C5	C7	1.524975
C6	H21	1.095021
C6	C8	1.524938
C6	H22	1.095902
C7	H23	1.094941
C7	C9	1.526970
C7	H24	1.095088
C8	C10	1.524232
C8	H25	1.096188
C8	H26	1.094834
C9	H28	1.095111
C9	H27	1.094939
C9	C11	1.526942
C10	C12	1.523071
C10	H30	1.093845
C10	H29	1.096385
C11	H32	1.094826
C11	H31	1.095101
C11	C13	1.524308
C12	H34	1.095183
C12	C14	1.522353
C12	H33	1.094783
C13	C15	1.521853
C13	H36	1.094949
C13	H35	1.093695
C14	H37	1.101067
C14	H38	1.101251
C15	H40	1.092188
C15	H41	1.092137
C15	H39	1.091203

Solvation input


CPCM Dielectric	-0.02293919Eh
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	-677.23169014	Eh
Nuclear Repulsion	1059.67064573	Eh
Electronic Energy	-1736.90233587	Eh
One Electron Energy	-3018.01020185	Eh
Two Electron Energy	1281.10786598	Eh
Potential Energy	-1351.00958244	Eh
Kinetic Energy	673.77789231	Eh
Virial Ratio	2.00512602
Dispersion correction	-0.015619468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.11753	-18.38870	-0.27116
y	-19.61086	21.20092	1.59006
z	-5.28421	5.06217	-0.22204
μ [Debye]			4.13863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23169014	Eh
Final Single Point Energy	-677.2473096
CPCM Dielectric	-0.02293919	Eh
Nuclear Repulsion	1059.67064573	Eh
Dispersion correction	-0.015619468	Eh

Report data

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