ametoctradin_CONF894_gas

Title:	ametoctradin_CONF894_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423530
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_CONF894_gas
N	-0.360427	-2.033653	1.522811
N	-0.099454	-1.970328	-0.816807
N	0.931714	-0.935565	3.056057
N	-1.140468	-2.609549	2.450368
N	-1.760708	-3.246669	0.369331
C	1.406996	2.529826	0.197628
C	2.096746	1.694776	1.275544
C	-0.078440	2.252039	-0.005917
C	2.478889	0.261382	0.874749
C	-0.705652	3.161728	-1.054825
C	1.337932	-0.695374	0.657335
C	-2.190687	2.888937	-1.261934
C	0.902568	-1.137606	-0.616857
C	-2.866032	3.816140	-2.268612
C	0.665258	-1.188627	1.764951
C	1.609853	-0.697224	-1.870208
C	-0.734335	-2.419499	0.258455
C	-2.333012	3.681242	-3.689289
C	2.817894	-1.580986	-2.176544
C	-1.952726	-3.319276	1.690455
H	1.940499	2.410230	-0.751902
H	1.521477	3.585542	0.462241
H	3.020935	2.201853	1.567093
H	1.467255	1.690426	2.172368
H	-0.242263	1.212601	-0.295771
H	-0.600557	2.379788	0.948892
H	3.144058	-0.147784	1.644838
H	3.102605	0.309841	-0.018169
H	-0.564121	4.209459	-0.765362
H	-0.167099	3.035257	-1.999212
H	-2.703645	2.976505	-0.298915
H	-2.326531	1.849315	-1.579201
H	-2.761182	4.853285	-1.934823
H	-3.939371	3.609286	-2.270243
H	1.915533	0.348609	-1.805823
H	0.894095	-0.768125	-2.688582
H	-2.893374	4.308768	-4.382618
H	-1.285662	3.974763	-3.764426
H	-2.411580	2.651110	-4.041777
H	3.292576	-1.276916	-3.109372
H	2.512692	-2.621699	-2.278804
H	3.570475	-1.532085	-1.388433
H	0.329545	-1.325664	3.760980
H	1.610617	-0.248820	3.319070
H	-2.729852	-3.923378	2.133797

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	N4	1.341820
N1	C17	1.373783
N1	C15	1.350826
N2	C17	1.327033
N2	C13	1.318125
N3	H44	1.000852
N3	C15	1.342384
N3	H43	1.005834
N4	C20	1.319448
N5	C20	1.336978
N5	C17	1.322855
C6	C8	1.524833
C6	H22	1.094378
C6	H21	1.095690
C6	C7	1.528060
C7	C9	1.536648
C7	H23	1.093734
C7	H24	1.095706
C8	H25	1.091460
C8	H26	1.095713
C8	C10	1.523528
C9	H27	1.096770
C9	H28	1.090263
C9	C11	1.504804
C10	C12	1.524020
C10	H30	1.094487
C10	H29	1.096157
C11	C13	1.417278
C11	C15	1.386579
C12	H31	1.094623
C12	C14	1.526171
C12	H32	1.095411
C13	C16	1.505017
C14	C18	1.523362
C14	H34	1.093091
C14	H33	1.094568
C16	H36	1.089529
C16	C19	1.527822
C16	H35	1.091491
C18	H38	1.090295
C18	H37	1.090183
C18	H39	1.091601
C19	H42	1.090820
C19	H41	1.089353
C19	H40	1.089931
C20	H45	1.079544

Total SCF energy

	Value	Units
Total Energy	-860.50888521	Eh
Nuclear Repulsion	1617.74151132	Eh
Electronic Energy	-2478.25039653	Eh
One Electron Energy	-4377.28161773	Eh
Two Electron Energy	1899.03122120	Eh
Potential Energy	-1717.10523146	Eh
Kinetic Energy	856.59634625	Eh
Virial Ratio	2.00456754
Dispersion correction	-0.020957484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22879	-3.74496	1.48383
y	32.13661	-30.65699	1.47961
z	-16.24743	17.39142	1.14398
μ [Debye]			6.06831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50888521	Eh
Final Single Point Energy	-860.52984269
Nuclear Repulsion	1617.74151132	Eh
Dispersion correction	-0.020957484	Eh

Report data

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