ametoctradin_CONF303_octanol

Title:	ametoctradin_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/241788
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF303_octanol
N	-0.354253	-3.215073	1.179086
N	1.872964	-3.248897	0.422812
N	-1.965418	-1.719758	0.528490
N	-1.162018	-3.893643	2.008709
N	0.919645	-4.770208	2.019062
C	-0.427401	2.158035	-1.155978
C	-0.115366	0.927308	-0.316059
C	-0.544894	3.429195	-0.324897
C	-0.015752	-0.348673	-1.158158
C	-0.855592	4.667892	-1.155509
C	0.302375	-1.581092	-0.355501
C	-0.988531	5.930383	-0.311818
C	1.571461	-2.195518	-0.326811
C	-1.207532	7.207483	-1.117770
C	-0.704775	-2.143357	0.429001
C	2.711586	-1.678708	-1.159644
C	0.907121	-3.743968	1.179367
C	-2.504108	7.225867	-1.915387
C	3.429535	-0.499716	-0.507787
C	-0.337600	-4.803245	2.475037
H	-1.360830	1.996287	-1.706461
H	0.352901	2.288099	-1.914102
H	0.825614	1.079001	0.219768
H	-0.883446	0.813119	0.454839
H	-1.326289	3.295406	0.431563
H	0.386924	3.587986	0.228932
H	0.738819	-0.201701	-1.931224
H	-0.954030	-0.490967	-1.707208
H	-0.065379	4.812634	-1.901152
H	-1.777243	4.496323	-1.720405
H	-0.084236	6.047418	0.294377
H	-1.813076	5.806563	0.399439
H	-0.360562	7.357666	-1.794910
H	-1.199245	8.060664	-0.433610
H	2.369987	-1.398088	-2.157271
H	3.418779	-2.498427	-1.289221
H	-3.369463	7.060181	-1.269569
H	-2.647384	8.187006	-2.412074
H	-2.521853	6.458354	-2.690468
H	2.784025	0.373005	-0.411371
H	4.293014	-0.205045	-1.105208
H	3.789462	-0.760100	0.488399
H	-2.642897	-2.275706	1.026274
H	-2.317418	-1.019870	-0.102045
H	-0.676304	-5.535400	3.193047

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	1.367770
N1	C15	1.354278
N1	N4	1.342094
N2	C13	1.327571
N2	C17	1.322998
N3	C15	1.333625
N3	H43	1.007891
N3	H44	1.005645
N4	C20	1.313203
N5	C20	1.337785
N5	C17	1.326052
C6	C8	1.523269
C6	C7	1.522340
C6	H22	1.095691
C6	H21	1.095666
C7	C9	1.532051
C7	H24	1.094198
C7	H23	1.093419
C8	C10	1.523424
C8	H25	1.095769
C8	H26	1.095548
C9	C11	1.504766
C9	H28	1.096389
C9	H27	1.090234
C10	C12	1.524261
C10	H29	1.096070
C10	H30	1.094525
C11	C13	1.410291
C11	C15	1.394968
C12	C14	1.525944
C12	H32	1.095944
C12	H31	1.094952
C13	C16	1.503525
C14	C18	1.522380
C14	H33	1.094729
C14	H34	1.093646
C16	C19	1.526562
C16	H35	1.091191
C16	H36	1.090345
C18	H37	1.092416
C18	H38	1.091336
C18	H39	1.090936
C19	H42	1.090749
C19	H41	1.090568
C19	H40	1.089780
C20	H45	1.079958

Solvation input


CPCM Dielectric	-0.03113518Eh
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	-860.54580005	Eh
Nuclear Repulsion	1519.65198813	Eh
Electronic Energy	-2380.19778817	Eh
One Electron Energy	-4180.76246305	Eh
Two Electron Energy	1800.56467488	Eh
Potential Energy	-1717.12998451	Eh
Kinetic Energy	856.58418446	Eh
Virial Ratio	2.00462490
Dispersion correction	-0.018382686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72614	2.70971	-2.01642
y	53.98762	-51.39023	2.59739
z	-16.63882	15.12187	-1.51695
μ [Debye]			9.20452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54580005	Eh
CPCM Dielectric	-0.03113518	Eh
Nuclear Repulsion	1519.65198813	Eh
Dispersion correction	-0.018382686	Eh

Report data

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