ametoctradin_CONF235_octanol

Title:	ametoctradin_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/241855
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF235_octanol
N	-0.168906	-2.734973	1.422626
N	1.212784	-2.945479	-0.469577
N	-0.368599	-0.862207	2.733386
N	-1.043358	-3.461106	2.135178
N	-0.235492	-4.655373	0.396637
C	0.075183	1.520082	-0.883687
C	0.440611	1.561110	0.594946
C	-1.114416	2.402065	-1.251518
C	1.520128	0.547044	0.999567
C	-0.885246	3.896736	-1.060547
C	1.117998	-0.890437	0.800197
C	-2.070762	4.737254	-1.518821
C	1.598088	-1.697504	-0.256207
C	-1.854566	6.235933	-1.352425
C	0.201675	-1.456428	1.680935
C	2.626623	-1.145116	-1.208385
C	0.323687	-3.453660	0.369974
C	-3.045437	7.062073	-1.814826
C	3.057417	-2.089315	-2.315898
C	-1.034578	-4.592592	1.468149
H	-0.161027	0.490330	-1.168791
H	0.945257	1.809409	-1.483326
H	0.802480	2.556716	0.864497
H	-0.463560	1.399858	1.190981
H	-1.376349	2.217716	-2.298437
H	-1.986482	2.089592	-0.665877
H	1.785350	0.714422	2.048947
H	2.434216	0.760973	0.445896
H	-0.677498	4.115136	-0.008103
H	0.010702	4.198434	-1.615305
H	-2.964999	4.436571	-0.961145
H	-2.285142	4.518382	-2.571016
H	-0.962992	6.537762	-1.911221
H	-1.641701	6.458281	-0.301950
H	3.503694	-0.839852	-0.629093
H	2.240777	-0.220951	-1.646418
H	-2.866961	8.131124	-1.687849
H	-3.262802	6.890554	-2.871283
H	-3.946980	6.812144	-1.251334
H	2.224041	-2.373766	-2.958079
H	3.503002	-3.004044	-1.925953
H	3.803998	-1.598990	-2.941890
H	-0.896900	-1.420347	3.386192
H	-0.001941	0.009677	3.076494
H	-1.651891	-5.421072	1.782964

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	1.366468
N1	C15	1.355998
N1	N4	1.341516
N2	C17	1.324231
N2	C13	1.323415
N3	C15	1.336400
N3	H43	1.008354
N3	H44	1.006153
N4	C20	1.313494
N5	C20	1.338140
N5	C17	1.325710
C6	C8	1.525890
C6	C7	1.523672
C6	H22	1.095585
C6	H21	1.094289
C7	C9	1.535384
C7	H24	1.094890
C7	H23	1.093087
C8	C10	1.524149
C8	H26	1.095953
C8	H25	1.094821
C9	C11	1.505924
C9	H27	1.095243
C9	H28	1.089896
C10	C12	1.523789
C10	H30	1.096130
C10	H29	1.094758
C11	C13	1.413447
C11	C15	1.391292
C12	C14	1.523308
C12	H31	1.095935
C12	H32	1.095891
C13	C16	1.506539
C14	C18	1.521347
C14	H33	1.094650
C14	H34	1.094645
C16	C19	1.517788
C16	H35	1.094540
C16	H36	1.093083
C18	H38	1.092139
C18	H39	1.092139
C18	H37	1.091259
C19	H42	1.090719
C19	H40	1.089874
C19	H41	1.089648
C20	H45	1.080075

Solvation input


CPCM Dielectric	-0.03017072Eh
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	-860.54516308	Eh
Nuclear Repulsion	1547.56738667	Eh
Electronic Energy	-2408.11254975	Eh
One Electron Energy	-4236.91511011	Eh
Two Electron Energy	1828.80256035	Eh
Potential Energy	-1717.12348441	Eh
Kinetic Energy	856.57832134	Eh
Virial Ratio	2.00463103
Dispersion correction	-0.018726719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58028	3.96345	0.38317
y	46.47244	-43.34585	3.12659
z	-15.22690	16.87418	1.64728
μ [Debye]			9.03533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54516308	Eh
CPCM Dielectric	-0.03017072	Eh
Nuclear Repulsion	1547.56738667	Eh
Dispersion correction	-0.018726719	Eh

Report data

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