ametoctradin_CONF299_octanol

Title:	ametoctradin_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/241792
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF299_octanol
N	-0.036801	-2.465672	1.744719
N	0.161818	-2.490372	-0.598798
N	0.958440	-0.955146	3.157347
N	-0.643032	-3.150007	2.726341
N	-1.133108	-4.036229	0.707600
C	0.349908	2.090584	0.095115
C	1.347819	1.691785	1.173271
C	-0.456152	3.328876	0.468986
C	2.135853	0.414417	0.855522
C	-1.563109	3.675331	-0.522234
C	1.280925	-0.820331	0.743895
C	-1.072878	4.033573	-1.920067
C	0.944648	-1.429503	-0.486607
C	-2.197675	4.478596	-2.847092
C	0.765724	-1.384763	1.906283
C	1.504064	-0.877732	-1.771626
C	-0.330260	-2.997996	0.520837
C	-1.713528	4.829149	-4.245344
C	1.062464	-1.599926	-3.031322
C	-1.278362	-4.070103	2.037369
H	-0.341110	1.261652	-0.094749
H	0.887338	2.261918	-0.842488
H	2.064350	2.505016	1.322948
H	0.821225	1.577976	2.125780
H	-0.905491	3.172031	1.455150
H	0.217275	4.186336	0.577936
H	2.899905	0.266694	1.626509
H	2.698092	0.563957	-0.066210
H	-2.263112	2.834957	-0.588206
H	-2.140444	4.516044	-0.123819
H	-0.558620	3.178001	-2.369657
H	-0.324979	4.831961	-1.848865
H	-2.706303	5.343604	-2.409695
H	-2.950842	3.686680	-2.909658
H	2.596567	-0.890577	-1.707454
H	1.237150	0.179670	-1.846231
H	-2.535415	5.152595	-4.886262
H	-0.980053	5.637956	-4.221111
H	-1.239527	3.972734	-4.729512
H	1.358465	-2.648564	-3.028266
H	1.522009	-1.128263	-3.900869
H	-0.018240	-1.560770	-3.167002
H	0.671681	-1.539420	3.927592
H	1.678856	-0.278644	3.347660
H	-1.886410	-4.809510	2.537439

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	1.366519
N1	C15	1.355918
N1	N4	1.341422
N2	C17	1.324162
N2	C13	1.323198
N3	C15	1.336739
N3	H43	1.008407
N3	H44	1.006416
N4	C20	1.313356
N5	C20	1.338108
N5	C17	1.325659
C6	C8	1.524100
C6	C7	1.522264
C6	H21	1.095757
C6	H22	1.094206
C7	C9	1.534155
C7	H24	1.094316
C7	H23	1.094150
C8	C10	1.525746
C8	H26	1.095724
C8	H25	1.095000
C9	C11	1.505976
C9	H27	1.095454
C9	H28	1.089984
C10	C12	1.524008
C10	H29	1.095712
C10	H30	1.094919
C11	C13	1.413615
C11	C15	1.391101
C12	C14	1.524004
C12	H32	1.096287
C12	H31	1.094804
C13	C16	1.506211
C14	C18	1.520656
C14	H34	1.094672
C14	H33	1.094649
C16	C19	1.517699
C16	H35	1.094461
C16	H36	1.093118
C18	H38	1.092127
C18	H39	1.092036
C18	H37	1.091280
C19	H41	1.090761
C19	H42	1.089891
C19	H40	1.089618
C20	H45	1.080053

Solvation input


CPCM Dielectric	-0.03007257Eh
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	-860.54502441	Eh
Nuclear Repulsion	1573.22462129	Eh
Electronic Energy	-2433.76964570	Eh
One Electron Energy	-4288.32181643	Eh
Two Electron Energy	1854.55217073	Eh
Potential Energy	-1717.13024802	Eh
Kinetic Energy	856.58522361	Eh
Virial Ratio	2.00462278
Dispersion correction	-0.019067069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14320	2.11083	1.96763
y	39.96141	-37.44858	2.51283
z	-20.60043	22.14429	1.54387
μ [Debye]			9.01153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54502441	Eh
CPCM Dielectric	-0.03007257	Eh
Nuclear Repulsion	1573.22462129	Eh
Dispersion correction	-0.019067069	Eh

Report data

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