ametoctradin_CONF1817_octanol

Title:	ametoctradin_CONF1817_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/242012
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1817_octanol
N	0.300706	-2.783304	1.641043
N	-0.148558	-2.639632	-0.665436
N	0.473583	-1.010721	3.084664
N	0.552247	-3.712768	2.576099
N	0.227097	-4.671938	0.557152
C	1.279441	3.005523	1.037286
C	1.303845	1.484085	0.846656
C	1.279522	3.824994	-0.251236
C	-0.083738	0.833165	0.869615
C	0.109262	3.568369	-1.192141
C	-0.035691	-0.663277	0.725437
C	0.131267	4.473215	-2.418521
C	-0.208201	-1.324084	-0.506748
C	-0.930168	4.134759	-3.461588
C	0.240740	-1.445138	1.845853
C	-0.522564	-0.548682	-1.754779
C	0.104448	-3.360421	0.414673
C	-2.360415	4.240451	-2.950834
C	-2.019180	-0.279925	-1.897443
C	0.492323	-4.812520	1.861015
H	2.155609	3.303624	1.618864
H	0.414016	3.283444	1.649300
H	1.807055	1.231220	-0.092576
H	1.911071	1.030698	1.634557
H	1.294015	4.887375	0.014824
H	2.215909	3.639758	-0.789099
H	-0.711793	1.261870	0.090182
H	-0.588077	1.103994	1.803558
H	0.124401	2.526053	-1.528069
H	-0.830494	3.698980	-0.645968
H	1.118207	4.409223	-2.888700
H	0.014451	5.516344	-2.104068
H	-0.753923	3.122640	-3.840420
H	-0.806610	4.801306	-4.319817
H	-0.179962	-1.133993	-2.609029
H	0.029423	0.392000	-1.777202
H	-2.573268	3.510043	-2.168301
H	-2.563532	5.231882	-2.538741
H	-3.079149	4.068206	-3.753915
H	-2.409882	0.312738	-1.068816
H	-2.582427	-1.213432	-1.931676
H	-2.223550	0.266357	-2.819192
H	0.543911	-1.671028	3.843060
H	0.336653	-0.042372	3.321673
H	0.653081	-5.776737	2.320770

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	C17	1.369513
N1	C15	1.355076
N1	N4	1.342202
N2	C13	1.326426
N2	C17	1.322945
N3	C15	1.333262
N3	H43	1.008026
N3	H44	1.006292
N4	C20	1.313160
N5	C20	1.337971
N5	C17	1.324923
C6	C7	1.533528
C6	C8	1.527030
C6	H22	1.095793
C6	H21	1.093054
C7	C9	1.532844
C7	H23	1.095134
C7	H24	1.093193
C8	C10	1.523374
C8	H26	1.095641
C8	H25	1.095286
C9	C11	1.504139
C9	H28	1.095425
C9	H27	1.088925
C10	C12	1.524217
C10	H29	1.095217
C10	H30	1.094763
C11	C13	1.408796
C11	C15	1.393934
C12	C14	1.526167
C12	H32	1.095739
C12	H31	1.095086
C13	C16	1.502549
C14	C18	1.522382
C14	H33	1.094971
C14	H34	1.093667
C16	C19	1.527234
C16	H36	1.090906
C16	H35	1.090737
C18	H38	1.092709
C18	H39	1.091415
C18	H37	1.091403
C19	H40	1.091110
C19	H41	1.090804
C19	H42	1.090785
C20	H45	1.080246

Solvation input


CPCM Dielectric	-0.03112474Eh
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	-860.54180373	Eh
Nuclear Repulsion	1588.02247135	Eh
Electronic Energy	-2448.56427507	Eh
One Electron Energy	-4317.43431667	Eh
Two Electron Energy	1868.87004160	Eh
Potential Energy	-1717.12046999	Eh
Kinetic Energy	856.57866627	Eh
Virial Ratio	2.00462671
Dispersion correction	-0.021017022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.11888	6.09588	-0.02300
y	44.87151	-41.66208	3.20943
z	-17.38752	19.07703	1.68951
μ [Debye]			9.21920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54180373	Eh
CPCM Dielectric	-0.03112474	Eh
Nuclear Repulsion	1588.02247135	Eh
Dispersion correction	-0.021017022	Eh

Report data

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