ametoctradin_CONF225_gas

Title:	ametoctradin_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423621
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF225_gas
N	-0.770270	-1.277306	0.749812
N	0.691035	-2.062742	-0.919011
N	-0.263750	0.182344	2.432187
N	-2.050356	-1.401892	1.130003
N	-1.638768	-2.634443	-0.721655
C	1.424033	2.516611	0.329242
C	2.706701	1.719518	0.590115
C	0.801048	2.245856	-1.040666
C	2.508427	0.385706	1.329638
C	-0.592288	2.844586	-1.215535
C	1.423928	-0.503668	0.783304
C	-1.678711	2.073101	-0.474967
C	1.626009	-1.332580	-0.354919
C	-3.069415	2.674972	-0.626920
C	0.164235	-0.509063	1.356904
C	2.995601	-1.407994	-0.979118
C	-0.518604	-2.024757	-0.372415
C	-4.134915	1.876082	0.110210
C	3.101403	-2.359179	-2.158365
C	-2.509762	-2.225347	0.206643
H	1.644213	3.585706	0.394728
H	0.697105	2.322218	1.122209
H	3.215919	1.542372	-0.361159
H	3.405065	2.314529	1.183843
H	1.472548	2.648628	-1.805127
H	0.749191	1.169956	-1.229852
H	2.314239	0.607690	2.383469
H	3.458343	-0.153404	1.342441
H	-0.588054	3.889773	-0.886090
H	-0.841460	2.867552	-2.280423
H	-1.436443	2.006448	0.590082
H	-1.695130	1.041629	-0.844059
H	-3.325283	2.735439	-1.689115
H	-3.062468	3.706120	-0.260189
H	3.715646	-1.697049	-0.206370
H	3.298828	-0.403729	-1.289144
H	-4.175414	0.847032	-0.249654
H	-3.926403	1.833000	1.180474
H	-5.125652	2.312898	-0.016847
H	4.121572	-2.360102	-2.542298
H	2.432676	-2.069960	-2.966364
H	2.842737	-3.377643	-1.875484
H	-1.174197	-0.044531	2.797558
H	0.400795	0.602366	3.052939
H	-3.542063	-2.540912	0.217297

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	C15	1.353535
N1	N4	1.341151
N1	C17	1.371646
N2	C13	1.313588
N2	C17	1.327944
N3	H44	1.001684
N3	C15	1.348128
N3	H43	1.006917
N4	C20	1.319745
N5	C17	1.322291
N5	C20	1.337059
C6	H21	1.093495
C6	C8	1.529074
C6	C7	1.532530
C6	H22	1.093165
C7	C9	1.537941
C7	H24	1.092824
C7	H23	1.093438
C8	H26	1.093637
C8	H25	1.094321
C8	C10	1.526579
C9	H27	1.094324
C9	H28	1.092311
C9	C11	1.505193
C10	C12	1.524449
C10	H30	1.093892
C10	H29	1.095887
C11	C13	1.422492
C11	C15	1.384150
C12	H31	1.094288
C12	C14	1.522956
C12	H32	1.095643
C13	C16	1.507015
C14	H33	1.094250
C14	H34	1.094443
C14	C18	1.522129
C16	H35	1.095060
C16	C19	1.518740
C16	H36	1.093897
C18	H38	1.091237
C18	H39	1.090189
C18	H37	1.090911
C19	H40	1.090023
C19	H41	1.087982
C19	H42	1.088209
C20	H45	1.079509

Total SCF energy

	Value	Units
Total Energy	-860.50759246	Eh
Nuclear Repulsion	1686.05814498	Eh
Electronic Energy	-2546.56573744	Eh
One Electron Energy	-4514.09153267	Eh
Two Electron Energy	1967.52579523	Eh
Potential Energy	-1717.10158859	Eh
Kinetic Energy	856.59399614	Eh
Virial Ratio	2.00456879
Dispersion correction	-0.024193547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59897	-3.53877	1.06020
y	22.36461	-21.02501	1.33960
z	-4.20915	5.72769	1.51855
μ [Debye]			5.80985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50759246	Eh
Final Single Point Energy	-860.531786
Nuclear Repulsion	1686.05814498	Eh
Dispersion correction	-0.024193547	Eh

Report data

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