ametoctradin_CONF861_gas

Title:	ametoctradin_CONF861_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423534
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_CONF861_gas
N	-0.332456	-3.073325	1.365930
N	1.607617	-3.342859	0.059222
N	-1.314524	-1.083930	1.933181
N	-1.228391	-3.816670	2.032871
N	0.312341	-5.129715	1.020655
C	-0.244054	2.419581	-0.669568
C	-0.314618	0.903329	-0.546288
C	-1.294563	2.985137	-1.617272
C	0.741208	0.344714	0.412343
C	-1.199076	4.492833	-1.832047
C	0.707278	-1.151486	0.558900
C	-1.471061	5.317082	-0.577459
C	1.655381	-2.028580	-0.028502
C	-1.587117	6.817123	-0.834155
C	-0.317838	-1.724994	1.295310
C	2.812651	-1.498424	-0.831877
C	0.606761	-3.867748	0.754354
C	-0.308033	7.455668	-1.359458
C	2.427350	-1.174093	-2.273337
C	-0.782803	-5.033028	1.781441
H	0.752950	2.709569	-1.020135
H	-0.353961	2.868126	0.323211
H	-1.316648	0.607216	-0.221436
H	-0.181176	0.445526	-1.530093
H	-1.203729	2.481803	-2.584639
H	-2.293081	2.735299	-1.241973
H	0.625885	0.823028	1.394195
H	1.726105	0.664716	0.071347
H	-0.210004	4.734030	-2.233454
H	-1.916575	4.783368	-2.606199
H	-0.684186	5.144093	0.163863
H	-2.400454	4.963452	-0.118748
H	-1.878191	7.312597	0.095661
H	-2.403345	7.000002	-1.539736
H	3.580357	-2.271329	-0.831287
H	3.250204	-0.618332	-0.356005
H	-0.029476	7.067307	-2.339415
H	-0.418512	8.535465	-1.460389
H	0.529927	7.273948	-0.683624
H	1.687752	-0.375508	-2.331267
H	2.010340	-2.051677	-2.766254
H	3.301065	-0.854960	-2.841406
H	-1.904498	-1.623661	2.544898
H	-1.243901	-0.097593	2.097069
H	-1.293162	-5.896739	2.180214

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	1.350258
N1	N4	1.341667
N1	C17	1.373776
N2	C13	1.318069
N2	C17	1.326812
N3	H43	1.006765
N3	H44	1.002351
N3	C15	1.345818
N4	C20	1.319580
N5	C17	1.322936
N5	C20	1.336968
C6	C7	1.522891
C6	H21	1.095905
C6	H22	1.094935
C6	C8	1.523668
C7	C9	1.531598
C7	H24	1.093281
C7	H23	1.094201
C8	C10	1.525907
C8	H25	1.094255
C8	H26	1.095585
C9	H28	1.090276
C9	H27	1.098234
C9	C11	1.503744
C10	H30	1.094772
C10	C12	1.525567
C10	H29	1.094334
C11	C13	1.418885
C11	C15	1.386389
C12	C14	1.526265
C12	H31	1.094831
C12	H32	1.095099
C13	C16	1.505241
C14	H33	1.093058
C14	H34	1.094311
C14	C18	1.523069
C16	H36	1.092002
C16	H35	1.089383
C16	C19	1.526910
C18	H39	1.091765
C18	H37	1.090291
C18	H38	1.090117
C19	H40	1.090000
C19	H41	1.089504
C19	H42	1.089920
C20	H45	1.079575

Total SCF energy

	Value	Units
Total Energy	-860.51125586	Eh
Nuclear Repulsion	1530.34869217	Eh
Electronic Energy	-2390.85994803	Eh
One Electron Energy	-4202.20299353	Eh
Two Electron Energy	1811.34304550	Eh
Potential Energy	-1717.10980076	Eh
Kinetic Energy	856.59854490	Eh
Virial Ratio	2.00456773
Dispersion correction	-0.018743523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26162	1.67909	-0.58253
y	52.98206	-50.55019	2.43187
z	-16.91572	17.23780	0.32207
μ [Debye]			6.40870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51125586	Eh
Final Single Point Energy	-860.52999939
Nuclear Repulsion	1530.34869217	Eh
Dispersion correction	-0.018743523	Eh

Report data

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