ametoctradin_CONF535_octanol

Title:	ametoctradin_CONF535_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/241583
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF535_octanol
N	-0.462829	-2.943304	1.076336
N	1.678704	-3.162419	0.121409
N	-1.663299	-0.991507	1.227663
N	-1.406088	-3.702831	1.652562
N	0.379257	-4.951953	1.059444
C	-0.497350	2.273611	-1.501456
C	-0.202211	0.785897	-1.334606
C	-1.562687	2.784519	-0.535429
C	0.539423	0.452235	-0.035276
C	-2.018154	4.216781	-0.796359
C	0.570892	-1.020809	0.257970
C	-0.946169	5.276249	-0.569560
C	1.648009	-1.858378	-0.100323
C	-1.473464	6.693754	-0.758982
C	-0.535504	-1.606346	0.864042
C	2.854462	-1.256924	-0.771085
C	0.621486	-3.695954	0.713840
C	-0.419069	7.762196	-0.513599
C	3.918159	-2.250173	-1.201053
C	-0.838643	-4.886383	1.610580
H	-0.838047	2.452571	-2.526334
H	0.429677	2.844532	-1.387156
H	-1.144395	0.230338	-1.377393
H	0.395632	0.428352	-2.177661
H	-2.433596	2.123412	-0.602004
H	-1.205678	2.709874	0.496995
H	0.082864	0.982114	0.806167
H	1.553645	0.849493	-0.090335
H	-2.396434	4.295324	-1.821670
H	-2.870107	4.435986	-0.144689
H	-0.103065	5.114203	-1.248884
H	-0.541864	5.171377	0.444009
H	-2.320739	6.856691	-0.085393
H	-1.870776	6.798606	-1.773511
H	3.295849	-0.521708	-0.090591
H	2.520639	-0.677871	-1.636934
H	0.428476	7.650084	-1.193030
H	-0.823480	8.765363	-0.659036
H	-0.030543	7.711451	0.505759
H	3.534329	-2.974528	-1.919290
H	4.325534	-2.804793	-0.356237
H	4.742678	-1.718675	-1.677039
H	-2.344942	-1.483933	1.783116
H	-1.728073	0.011772	1.197489
H	-1.346193	-5.753681	2.006548

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	1.368804
N1	C15	1.355657
N1	N4	1.341140
N2	C17	1.324139
N2	C13	1.323114
N3	C15	1.334979
N3	H43	1.007794
N3	H44	1.005821
N4	C20	1.313222
N5	C20	1.338406
N5	C17	1.325010
C6	C8	1.526164
C6	C7	1.525857
C6	H21	1.094749
C6	H22	1.094712
C7	C9	1.532844
C7	H23	1.094617
C7	H24	1.093616
C8	C10	1.525421
C8	H25	1.095435
C8	H26	1.094955
C9	C11	1.502279
C9	H27	1.094187
C9	H28	1.090638
C10	C12	1.524159
C10	H29	1.095686
C10	H30	1.094782
C11	C13	1.410701
C11	C15	1.390787
C12	C14	1.524218
C12	H32	1.096259
C12	H31	1.094790
C13	C16	1.505722
C14	C18	1.521029
C14	H33	1.094598
C14	H34	1.094587
C16	C19	1.517520
C16	H35	1.094732
C16	H36	1.093817
C18	H39	1.092071
C18	H37	1.092029
C18	H38	1.091350
C19	H42	1.090360
C19	H40	1.089899
C19	H41	1.089620
C20	H45	1.080094

Solvation input


CPCM Dielectric	-0.03049458Eh
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	-860.54521585	Eh
Nuclear Repulsion	1533.00459144	Eh
Electronic Energy	-2393.54980729	Eh
One Electron Energy	-4207.42378138	Eh
Two Electron Energy	1813.87397410	Eh
Potential Energy	-1717.13343047	Eh
Kinetic Energy	856.58821461	Eh
Virial Ratio	2.00461949
Dispersion correction	-0.018539983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53346	-0.68297	-1.21643
y	50.31718	-46.89733	3.41986
z	-12.85159	12.89585	0.04425
μ [Debye]			9.22679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54521585	Eh
CPCM Dielectric	-0.03049458	Eh
Nuclear Repulsion	1533.00459144	Eh
Dispersion correction	-0.018539983	Eh

Report data

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