ametoctradin_CONF1001_gas

Title:	ametoctradin_CONF1001_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244338
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1001_gas
N	-0.359364	-3.143048	1.324866
N	1.736962	-3.058799	0.256556
N	-1.758003	-1.374399	1.696453
N	-1.169788	-4.031524	1.920519
N	0.714668	-5.036623	1.172048
C	-1.161060	2.154469	-1.065164
C	-0.898257	0.667841	-0.845699
C	0.050117	2.926449	-1.580813
C	0.112962	0.381758	0.270743
C	-0.259545	4.361228	-1.997173
C	0.358832	-1.083057	0.507198
C	-0.714664	5.264363	-0.856497
C	1.527185	-1.768266	0.086121
C	-0.930875	6.708171	-1.292725
C	-0.608393	-1.824780	1.169919
C	2.642109	-1.045525	-0.621733
C	0.785703	-3.750258	0.870490
C	-1.387673	7.611715	-0.156683
C	2.373530	-0.867391	-2.114312
C	-0.464979	-5.139601	1.792485
H	-1.521712	2.599658	-0.132249
H	-1.978848	2.262413	-1.784467
H	-1.845597	0.164941	-0.628790
H	-0.542309	0.215680	-1.775185
H	0.840462	2.941880	-0.823742
H	0.467029	2.391160	-2.440362
H	-0.228487	0.860032	1.197758
H	1.054204	0.877419	0.037684
H	0.634867	4.794417	-2.455049
H	-1.023714	4.353426	-2.781837
H	0.030084	5.236580	-0.053053
H	-1.642776	4.882595	-0.419628
H	-1.668774	6.733977	-2.100162
H	-0.003587	7.099164	-1.722003
H	3.542024	-1.644552	-0.488319
H	2.837341	-0.075380	-0.160182
H	-1.538396	8.636622	-0.495891
H	-2.329885	7.265218	0.271041
H	-0.652796	7.637179	0.649448
H	1.511680	-0.228060	-2.303583
H	2.187225	-1.830218	-2.588771
H	3.233180	-0.412678	-2.606263
H	-2.395716	-2.035532	2.106105
H	-2.062165	-0.433176	1.543635
H	-0.842193	-6.075990	2.174909

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	1.373441
N1	C15	1.350502
N1	N4	1.342006
N2	C17	1.326621
N2	C13	1.318533
N3	C15	1.342268
N3	H43	1.005778
N3	H44	1.000884
N4	C20	1.319463
N5	C20	1.336830
N5	C17	1.323147
C6	C8	1.526040
C6	C7	1.525547
C6	H21	1.094803
C6	H22	1.094452
C7	C9	1.533248
C7	H23	1.094263
C7	H24	1.093203
C8	C10	1.525725
C8	H26	1.095068
C8	H25	1.094550
C9	C11	1.504010
C9	H27	1.097584
C9	H28	1.089005
C10	C12	1.524443
C10	H30	1.095314
C10	H29	1.094201
C11	C13	1.418403
C11	C15	1.387399
C12	C14	1.523688
C12	H31	1.095876
C12	H32	1.094529
C13	C16	1.505479
C14	C18	1.521725
C14	H33	1.094128
C14	H34	1.094083
C16	C19	1.526977
C16	H36	1.091937
C16	H35	1.089256
C18	H38	1.091225
C18	H39	1.091119
C18	H37	1.090052
C19	H42	1.089852
C19	H40	1.089657
C19	H41	1.089430
C20	H45	1.079520

Total SCF energy

	Value	Units
Total Energy	-860.51108234	Eh
Nuclear Repulsion	1539.29129721	Eh
Electronic Energy	-2399.80237956	Eh
One Electron Energy	-4220.05681642	Eh
Two Electron Energy	1820.25443686	Eh
Potential Energy	-1717.10993950	Eh
Kinetic Energy	856.59885716	Eh
Virial Ratio	2.00456716
Dispersion correction	-0.019216813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82290	2.64668	-1.17622
y	52.74727	-50.46235	2.28492
z	-16.75039	16.62640	-0.12399
μ [Debye]			6.53975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51108234	Eh
Nuclear Repulsion	1539.29129721	Eh
Dispersion correction	-0.019216813	Eh

Report data

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