ametoctradin_CONF302_water

Title:	ametoctradin_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/240181
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF302_water
N	-0.449766	-3.029825	1.067525
N	1.621496	-3.256412	-0.031634
N	-1.438241	-1.040490	1.659677
N	-1.433025	-3.804815	1.553964
N	0.215982	-5.067803	0.654450
C	0.043504	2.548148	-0.670573
C	0.074957	1.026894	-0.719305
C	-0.663983	3.155806	-1.875601
C	0.806392	0.413850	0.477166
C	-0.744726	4.679656	-1.857786
C	0.712360	-1.085866	0.517278
C	-1.643778	5.248091	-0.765876
C	1.696901	-1.933946	-0.032150
C	-1.774501	6.764602	-0.832915
C	-0.413572	-1.673262	1.081367
C	2.919735	-1.319862	-0.657244
C	0.542824	-3.790555	0.523698
C	-2.684010	7.330917	0.246718
C	3.882569	-2.294655	-1.309446
C	-0.966121	-4.998687	1.273643
H	1.066999	2.934987	-0.617504
H	-0.449294	2.860554	0.255232
H	-0.951776	0.649083	-0.756184
H	0.556177	0.693044	-1.643800
H	-0.143317	2.837308	-2.783925
H	-1.676367	2.743224	-1.947602
H	0.403215	0.835893	1.403130
H	1.851482	0.724502	0.459831
H	0.263073	5.096337	-1.753973
H	-1.115387	5.023292	-2.828498
H	-1.264583	4.966923	0.221532
H	-2.638713	4.796562	-0.849656
H	-2.156170	7.050692	-1.817740
H	-0.782027	7.217661	-0.748545
H	3.447189	-0.748728	0.113049
H	2.597571	-0.576464	-1.391660
H	-2.763013	8.416545	0.175848
H	-3.693371	6.922572	0.168331
H	-2.310783	7.093792	1.244722
H	4.722363	-1.744372	-1.733243
H	3.413751	-2.853312	-2.118545
H	4.286087	-3.012379	-0.596977
H	-2.264999	-1.559759	1.907403
H	-1.549037	-0.049512	1.525540
H	-1.531848	-5.878264	1.540765

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	1.363706
N1	C15	1.357116
N1	N4	1.343142
N2	C17	1.325608
N2	C13	1.324614
N3	C15	1.335960
N3	H43	1.007242
N3	H44	1.006134
N4	C20	1.312216
N5	C20	1.336243
N5	C17	1.324871
C6	C8	1.523771
C6	C7	1.522359
C6	H21	1.095446
C6	H22	1.094332
C7	C9	1.530478
C7	H23	1.094661
C7	H24	1.094404
C8	C10	1.526092
C8	H26	1.095595
C8	H25	1.094343
C9	C11	1.503196
C9	H27	1.094569
C9	H28	1.090421
C10	C12	1.524362
C10	H29	1.095472
C10	H30	1.094421
C11	C13	1.410827
C11	C15	1.389587
C12	C14	1.523610
C12	H32	1.095807
C12	H31	1.094449
C13	C16	1.504382
C14	C18	1.521028
C14	H33	1.094257
C14	H34	1.094251
C16	C19	1.517445
C16	H35	1.094419
C16	H36	1.093525
C18	H38	1.091650
C18	H39	1.091576
C18	H37	1.090803
C19	H40	1.089802
C19	H41	1.089279
C19	H42	1.088837
C20	H45	1.079378

Solvation input


CPCM Dielectric	-0.03587424Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-860.53680771	Eh
Nuclear Repulsion	1518.93199760	Eh
Electronic Energy	-2379.46880531	Eh
One Electron Energy	-4179.29186382	Eh
Two Electron Energy	1799.82305851	Eh
Potential Energy	-1717.15915472	Eh
Kinetic Energy	856.62234701	Eh
Virial Ratio	2.00456965
Dispersion correction	-0.017791596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35438	1.27364	-1.08075
y	51.24281	-47.65347	3.58933
z	-11.83249	12.14171	0.30922
μ [Debye]			9.56032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53680771	Eh
CPCM Dielectric	-0.03587424	Eh
Nuclear Repulsion	1518.9319976	Eh
Dispersion correction	-0.017791596	Eh

Report data

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