ametoctradin_CONF842_gas

Title:	ametoctradin_CONF842_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423536
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_CONF842_gas
N	-0.256961	-2.424575	1.672567
N	-0.893993	-1.866817	-0.524203
N	1.362251	-1.396152	2.913226
N	-0.564089	-3.309028	2.634142
N	-1.837903	-3.646117	0.794189
C	0.327219	2.550232	0.873790
C	1.394848	1.685753	1.541092
C	0.877120	3.467762	-0.214953
C	1.847744	0.473468	0.711941
C	-0.192896	4.330942	-0.884074
C	0.829704	-0.634315	0.650443
C	-1.088148	3.594618	-1.879477
C	0.006888	-0.905405	-0.470766
C	-0.398080	3.273679	-3.200836
C	0.674995	-1.451386	1.761830
C	0.151885	-0.116162	-1.741350
C	-1.028557	-2.627542	0.553628
C	-1.293624	2.511721	-4.166229
C	1.232162	-0.699078	-2.650109
C	-1.514573	-4.005461	2.040405
H	-0.145750	3.174840	1.637244
H	-0.471567	1.912145	0.483426
H	2.266693	2.307999	1.767298
H	1.014081	1.340323	2.506782
H	1.628389	4.121835	0.238287
H	1.416935	2.888748	-0.971943
H	2.782677	0.081076	1.128421
H	2.120078	0.796932	-0.292854
H	-0.811119	4.784105	-0.103020
H	0.289305	5.166085	-1.401285
H	-1.968724	4.209549	-2.088333
H	-1.476260	2.672844	-1.432646
H	0.512612	2.694048	-3.022115
H	-0.067381	4.207584	-3.665685
H	0.365905	0.931868	-1.533128
H	-0.807974	-0.148156	-2.256243
H	-2.193795	3.080248	-4.405323
H	-0.781214	2.297538	-5.104389
H	-1.614004	1.558961	-3.741871
H	1.004745	-1.734753	-2.899494
H	2.215887	-0.678574	-2.179041
H	1.296538	-0.134759	-3.580698
H	1.114022	-2.026778	3.656679
H	2.012669	-0.657283	3.094232
H	-1.997198	-4.823257	2.554060

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	1.374256
N1	N4	1.342092
N1	C15	1.350410
N2	C17	1.326096
N2	C13	1.318619
N3	H44	1.000867
N3	C15	1.342045
N3	H43	1.005997
N4	C20	1.319455
N5	C17	1.323029
N5	C20	1.336684
C6	C7	1.527235
C6	C8	1.526307
C6	H21	1.093936
C6	H22	1.094348
C7	H23	1.094748
C7	H24	1.094012
C7	C9	1.536958
C8	H25	1.094369
C8	H26	1.095304
C8	C10	1.528966
C9	H28	1.090141
C9	H27	1.096142
C9	C11	1.505779
C10	C12	1.527899
C10	H29	1.094350
C10	H30	1.094298
C11	C15	1.388064
C11	C13	1.416907
C12	H32	1.095425
C12	C14	1.524856
C12	H31	1.094155
C13	C16	1.502768
C14	C18	1.521369
C14	H34	1.094361
C14	H33	1.094200
C16	C19	1.527296
C16	H35	1.089738
C16	H36	1.089710
C18	H38	1.090221
C18	H37	1.091191
C18	H39	1.091089
C19	H42	1.090228
C19	H41	1.090890
C19	H40	1.089281
C20	H45	1.079610

Total SCF energy

	Value	Units
Total Energy	-860.50918975	Eh
Nuclear Repulsion	1626.38791993	Eh
Electronic Energy	-2486.89710968	Eh
One Electron Energy	-4394.39279561	Eh
Two Electron Energy	1907.49568593	Eh
Potential Energy	-1717.10165344	Eh
Kinetic Energy	856.59246369	Eh
Virial Ratio	2.00457245
Dispersion correction	-0.022733121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30045	-5.63934	1.66111
y	35.70914	-34.11417	1.59498
z	-20.07680	20.95078	0.87398
μ [Debye]			6.26081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50918975	Eh
Final Single Point Energy	-860.53192287
Nuclear Repulsion	1626.38791993	Eh
Dispersion correction	-0.022733121	Eh

Report data

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