ametoctradin_CONF1604_gas

Title:	ametoctradin_CONF1604_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423656
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_CONF1604_gas
N	-0.306761	-3.070746	1.392847
N	1.409237	-3.276992	-0.205503
N	-1.705739	-1.281342	1.647076
N	-0.869073	-3.772772	2.388481
N	0.815815	-4.941461	1.430252
C	-0.251129	2.608827	0.147479
C	0.231605	1.203679	0.489559
C	0.268353	3.138499	-1.185410
C	-0.273342	0.126562	-0.479222
C	-0.063116	4.607880	-1.431892
C	0.059772	-1.273588	-0.044038
C	-1.557128	4.891657	-1.553294
C	1.085962	-2.066576	-0.617056
C	-1.886588	6.330138	-1.942616
C	-0.666952	-1.831099	0.998420
C	1.920312	-1.557763	-1.762463
C	0.716374	-3.777255	0.809031
C	-1.489227	7.361052	-0.894379
C	3.092780	-0.698529	-1.292895
C	-0.148565	-4.877837	2.353892
H	0.061572	3.291276	0.943914
H	-1.346019	2.623793	0.153918
H	1.324389	1.182164	0.508959
H	-0.076053	0.959854	1.510772
H	1.355166	3.008296	-1.216670
H	-0.131082	2.540980	-2.011188
H	0.133980	0.314830	-1.471601
H	-1.359199	0.231101	-0.602720
H	0.370648	5.209066	-0.626854
H	0.432847	4.933580	-2.351723
H	-2.063273	4.656941	-0.611399
H	-1.983327	4.214587	-2.301204
H	-2.961167	6.406752	-2.127458
H	-1.400883	6.568095	-2.894029
H	1.312197	-1.000633	-2.477581
H	2.304259	-2.431527	-2.287705
H	-0.410491	7.395053	-0.740124
H	-1.804486	8.362690	-1.186945
H	-1.952232	7.140514	0.069322
H	3.722430	-0.414374	-2.135871
H	3.710874	-1.247733	-0.583363
H	2.760129	0.218682	-0.807103
H	-2.105705	-1.774810	2.427042
H	-1.968093	-0.328658	1.486797
H	-0.344106	-5.680841	3.048493

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	1.349828
N1	N4	1.341761
N1	C17	1.373609
N2	C13	1.318708
N2	C17	1.326500
N3	H44	1.001062
N3	H43	1.005898
N3	C15	1.342410
N4	C20	1.319658
N5	C17	1.323321
N5	C20	1.336857
C6	H22	1.095011
C6	C7	1.524628
C6	H21	1.094453
C6	C8	1.525453
C7	H23	1.093168
C7	H24	1.094066
C7	C9	1.534174
C8	H26	1.094754
C8	H25	1.095031
C8	C10	1.526337
C9	H28	1.097846
C9	C11	1.503586
C9	H27	1.089115
C10	H29	1.094377
C10	H30	1.094600
C10	C12	1.525562
C11	C13	1.417831
C11	C15	1.387683
C12	C14	1.526219
C12	H32	1.095189
C12	H31	1.094733
C13	C16	1.505652
C14	H34	1.094404
C14	H33	1.093049
C14	C18	1.522984
C16	H36	1.089384
C16	H35	1.091600
C16	C19	1.527566
C18	H38	1.090074
C18	H37	1.090239
C18	H39	1.091664
C19	H42	1.089920
C19	H40	1.089868
C19	H41	1.089542
C20	H45	1.079594

Total SCF energy

	Value	Units
Total Energy	-860.50985682	Eh
Nuclear Repulsion	1542.28215979	Eh
Electronic Energy	-2402.79201660	Eh
One Electron Energy	-4226.03193127	Eh
Two Electron Energy	1823.23991467	Eh
Potential Energy	-1717.10638170	Eh
Kinetic Energy	856.59652488	Eh
Virial Ratio	2.00456847
Dispersion correction	-0.019369761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34407	1.27814	-1.06593
y	52.94958	-50.59754	2.35204
z	-15.22789	15.14352	-0.08437
μ [Debye]			6.56719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50985682	Eh
Final Single Point Energy	-860.52922658
Nuclear Repulsion	1542.28215979	Eh
Dispersion correction	-0.019369761	Eh

Report data

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