dodine_CONF193_octanol

Title:	dodine_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401842
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_CONF193_octanol
N	-3.357041	4.204579	0.660907
N	-2.081166	5.769159	1.894313
N	-4.000239	6.407677	0.787675
C	0.052493	-1.641502	-0.529761
C	0.864518	-2.914801	-0.324556
C	-1.378612	-1.759759	-0.017760
C	2.295263	-2.806897	-0.837202
C	-2.252626	-0.538823	-0.290278
C	3.107320	-4.080308	-0.636577
C	-1.828243	0.729518	0.442584
C	4.537286	-3.969394	-1.150675
C	-2.784466	1.888957	0.195603
C	5.352090	-5.241062	-0.951182
C	-2.389063	3.166858	0.919386
C	6.777859	-5.119892	-1.468323
C	-3.133378	5.382320	1.102655
H	0.033258	-1.393170	-1.596980
H	0.562393	-0.809707	-0.033891
H	0.362048	-3.749111	-0.826391
H	0.879469	-3.167609	0.741390
H	-1.364634	-1.963792	1.058575
H	-1.845795	-2.633807	-0.482932
H	2.798359	-1.973913	-0.334036
H	2.279391	-2.552101	-1.902588
H	-2.274912	-0.343812	-1.368119
H	-3.283310	-0.775762	-0.007334
H	3.124110	-4.335875	0.428620
H	2.605171	-4.913693	-1.140129
H	-1.772600	0.523756	1.517678
H	-0.818635	1.022794	0.137349
H	5.039996	-3.135812	-0.647804
H	4.520928	-3.714325	-2.216091
H	-3.793924	1.603809	0.508579
H	-2.842371	2.093652	-0.878346
H	4.851793	-6.074694	-1.453799
H	5.370733	-5.496536	0.112902
H	-2.303923	2.946742	1.994291
H	-1.373444	3.446758	0.595256
H	7.318902	-4.319579	-0.959266
H	7.339868	-6.042695	-1.315809
H	6.795976	-4.898701	-2.537434
H	-1.825271	6.743584	1.867336
H	-1.281792	5.157474	1.919574
H	-4.118581	7.119208	1.493045
H	-4.881883	6.082582	0.424205

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	1.277592
N1	C14	1.442449
N2	C16	1.372413
N2	H42	1.007826
N2	H43	1.006874
N3	C16	1.379136
N3	H45	1.007518
N3	H44	1.008875
C4	H18	1.094426
C4	C5	1.524068
C4	H17	1.095899
C4	C6	1.524530
C5	H19	1.095622
C5	H20	1.095617
C5	C7	1.523641
C6	C8	1.526057
C6	H22	1.094808
C6	H21	1.095592
C7	H24	1.095546
C7	H23	1.095511
C7	C9	1.523569
C8	H26	1.094763
C8	H25	1.095567
C8	C10	1.525082
C9	H28	1.095559
C9	H27	1.095555
C9	C11	1.523615
C10	H30	1.094755
C10	H29	1.096021
C10	C12	1.523043
C11	C13	1.523431
C11	H31	1.095653
C11	H32	1.095645
C12	H33	1.094655
C12	H34	1.094815
C12	C14	1.520933
C13	H36	1.094481
C13	C15	1.521491
C13	H35	1.094469
C14	H37	1.100509
C14	H38	1.102219
C15	H41	1.091903
C15	H40	1.091183
C15	H39	1.091956

Solvation input


CPCM Dielectric	-0.02349939Eh
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	-677.23470699	Eh
Nuclear Repulsion	1025.27398106	Eh
Electronic Energy	-1702.50868805	Eh
One Electron Energy	-2948.86993667	Eh
Two Electron Energy	1246.36124862	Eh
Potential Energy	-1351.02491950	Eh
Kinetic Energy	673.79021251	Eh
Virial Ratio	2.00511212
Dispersion correction	-0.014449946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94973	-18.23137	0.71836
y	-23.96236	25.09012	1.12775
z	-4.49573	5.31604	0.82031
μ [Debye]			3.98727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23470699	Eh
Final Single Point Energy	-677.24915694
CPCM Dielectric	-0.02349939	Eh
Nuclear Repulsion	1025.27398106	Eh
Dispersion correction	-0.014449946	Eh

Report data

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