ametoctradin_CONF1490_octanol

Title:	ametoctradin_CONF1490_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/242230
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1490_octanol
N	-0.081554	-3.102840	1.630421
N	1.540790	-3.233050	-0.067436
N	-1.790587	-1.581239	1.732800
N	-0.428009	-3.733964	2.763445
N	1.399563	-4.687446	1.839533
C	-0.959918	2.243404	-0.667215
C	-0.436604	1.002912	0.044948
C	-0.634602	3.527176	0.087861
C	-0.785367	-0.291995	-0.696561
C	-1.137400	4.806306	-0.576967
C	-0.169724	-1.521918	-0.087034
C	-0.475835	5.116444	-1.915655
C	0.950847	-2.184235	-0.628489
C	-0.937006	6.425589	-2.552829
C	-0.712064	-2.030523	1.093825
C	1.587216	-1.727949	-1.912511
C	1.023454	-3.678130	1.065754
C	-0.549980	7.672337	-1.769625
C	2.541439	-0.553204	-1.715212
C	0.495363	-4.665571	2.825112
H	-2.045207	2.163706	-0.797894
H	-0.534411	2.276686	-1.674870
H	0.649403	1.076221	0.149929
H	-0.833082	0.974776	1.064631
H	-1.063332	3.460378	1.093095
H	0.449815	3.599010	0.229329
H	-0.468858	-0.196531	-1.735400
H	-1.874931	-0.399603	-0.743320
H	-2.223196	4.743744	-0.714890
H	-0.970012	5.637603	0.113880
H	-0.671647	4.301918	-2.618781
H	0.612143	5.144802	-1.782534
H	-2.023361	6.400722	-2.687297
H	-0.512853	6.494981	-3.558518
H	0.828712	-1.466876	-2.652469
H	2.142599	-2.573726	-2.318706
H	0.531247	7.727308	-1.623736
H	-0.853880	8.578544	-2.296425
H	-1.015849	7.703766	-0.783661
H	3.308945	-0.789125	-0.977028
H	2.024381	0.347468	-1.384532
H	3.046010	-0.315692	-2.652433
H	-2.069997	-1.987639	2.611296
H	-2.276083	-0.757638	1.420483
H	0.510642	-5.370344	3.643370

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	1.367790
N1	C15	1.354748
N1	N4	1.342420
N2	C13	1.327715
N2	C17	1.322820
N3	C15	1.331675
N3	H43	1.007465
N3	H44	1.005767
N4	C20	1.313130
N5	C20	1.337693
N5	C17	1.326239
C6	C8	1.524481
C6	C7	1.523107
C6	H21	1.096030
C6	H22	1.094318
C7	C9	1.532402
C7	H24	1.094413
C7	H23	1.093529
C8	C10	1.526753
C8	H26	1.095962
C8	H25	1.094882
C9	C11	1.504410
C9	H28	1.095863
C9	H27	1.090173
C10	C12	1.525103
C10	H29	1.096307
C10	H30	1.093775
C11	C13	1.409793
C11	C15	1.395435
C12	C14	1.527262
C12	H32	1.096459
C12	H31	1.093701
C13	C16	1.503953
C14	C18	1.522359
C14	H33	1.094928
C14	H34	1.093678
C16	C19	1.526268
C16	H35	1.091341
C16	H36	1.090313
C18	H37	1.092409
C18	H38	1.091368
C18	H39	1.090938
C19	H40	1.090706
C19	H42	1.090590
C19	H41	1.089912
C20	H45	1.080039

Solvation input


CPCM Dielectric	-0.03127671Eh
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	-860.54416746	Eh
Nuclear Repulsion	1530.27249593	Eh
Electronic Energy	-2390.81666339	Eh
One Electron Energy	-4201.98207094	Eh
Two Electron Energy	1811.16540754	Eh
Potential Energy	-1717.12106672	Eh
Kinetic Energy	856.57689926	Eh
Virial Ratio	2.00463154
Dispersion correction	-0.018776227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10083	2.76886	-2.33198
y	53.32643	-50.51849	2.80794
z	-19.42797	19.06306	-0.36491
μ [Debye]			9.32387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54416746	Eh
CPCM Dielectric	-0.03127671	Eh
Nuclear Repulsion	1530.27249593	Eh
Dispersion correction	-0.018776227	Eh

Report data

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