ametoctradin_CONF316_gas

Title:	ametoctradin_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423608
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_CONF316_gas
N	-0.440160	-3.166113	1.190318
N	1.435637	-3.167256	-0.234717
N	-1.701197	-1.344741	1.767051
N	-1.171498	-4.022846	1.919695
N	0.527611	-5.097815	0.880870
C	-1.202725	2.199292	-1.166697
C	-0.953303	0.701520	-1.020493
C	0.013581	2.986216	-1.644930
C	0.038583	0.346750	0.091090
C	-0.268063	4.462366	-1.912056
C	0.222285	-1.134020	0.271438
C	-0.613078	5.269864	-0.666147
C	1.247432	-1.870300	-0.371142
C	-0.802534	6.754873	-0.950291
C	-0.661504	-1.838713	1.073301
C	2.255702	-1.174412	-1.244420
C	0.590890	-3.816890	0.556082
C	-1.119854	7.562840	0.299725
C	3.458769	-0.698829	-0.431218
C	-0.535508	-5.155563	1.689431
H	-1.557644	2.598375	-0.210918
H	-2.020980	2.352367	-1.877176
H	-1.904049	0.192937	-0.831564
H	-0.589182	0.292020	-1.967843
H	0.826525	2.909220	-0.915762
H	0.389041	2.524080	-2.563837
H	-0.291024	0.801875	1.032684
H	1.002351	0.814633	-0.109448
H	0.611536	4.907302	-2.386979
H	-1.079552	4.551141	-2.642447
H	0.182511	5.142676	0.076844
H	-1.523711	4.878504	-0.201837
H	-1.604381	6.883701	-1.683458
H	0.101716	7.150890	-1.422134
H	1.807098	-0.335639	-1.779943
H	2.588335	-1.890394	-1.995438
H	-2.038551	7.214125	0.774246
H	-0.319675	7.481693	1.037151
H	-1.249643	8.620719	0.071345
H	4.200431	-0.226136	-1.074939
H	3.934474	-1.540421	0.070635
H	3.171741	0.024635	0.333127
H	-2.305472	-1.989386	2.248126
H	-2.029482	-0.414307	1.596745
H	-0.873336	-6.075306	2.142611

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	1.350806
N1	N4	1.341953
N1	C17	1.374347
N2	C13	1.317622
N2	C17	1.327021
N3	H44	1.001241
N3	H43	1.006056
N3	C15	1.343971
N4	C20	1.319300
N5	C17	1.322974
N5	C20	1.336910
C6	H21	1.094874
C6	H22	1.094419
C6	C7	1.525421
C6	C8	1.525568
C7	H23	1.094655
C7	H24	1.094416
C7	C9	1.531443
C8	H25	1.094757
C8	C10	1.526335
C8	H26	1.094957
C9	H27	1.096530
C9	H28	1.089944
C9	C11	1.502981
C10	H29	1.094173
C10	H30	1.095384
C10	C12	1.524263
C11	C13	1.416313
C11	C15	1.385879
C12	C14	1.523773
C12	H32	1.094531
C12	H31	1.095981
C13	C16	1.504488
C14	H33	1.094116
C14	C18	1.521855
C14	H34	1.094136
C16	H36	1.089634
C16	H35	1.091591
C16	C19	1.528021
C18	H38	1.091178
C18	H39	1.090005
C18	H37	1.091227
C19	H42	1.090875
C19	H40	1.089898
C19	H41	1.089233
C20	H45	1.079549

Total SCF energy

	Value	Units
Total Energy	-860.51263408	Eh
Nuclear Repulsion	1535.71784635	Eh
Electronic Energy	-2396.23048042	Eh
One Electron Energy	-4212.93098661	Eh
Two Electron Energy	1816.70050618	Eh
Potential Energy	-1717.11114619	Eh
Kinetic Energy	856.59851212	Eh
Virial Ratio	2.00456938
Dispersion correction	-0.018805240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59311	-0.45832	-1.05143
y	53.48908	-51.16352	2.32555
z	-11.47436	11.53899	0.06464
μ [Debye]			6.48924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51263408	Eh
Final Single Point Energy	-860.53143932
Nuclear Repulsion	1535.71784635	Eh
Dispersion correction	-0.018805240	Eh

Report data

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