ametoctradin_CONF1735_gas

Title:	ametoctradin_CONF1735_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423641
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_CONF1735_gas
N	-0.225453	-2.632757	1.677313
N	-0.381258	-2.651163	-0.673788
N	0.707693	-0.981382	2.959351
N	-0.572366	-3.387314	2.731311
N	-1.222504	-4.362313	0.795196
C	1.200956	3.006749	0.635996
C	0.473084	1.666851	0.646387
C	0.269324	4.223919	0.679313
C	1.420802	0.476854	0.493202
C	-0.075337	4.813061	-0.686522
C	0.714433	-0.849530	0.516329
C	-0.780380	3.865519	-1.649637
C	0.261871	-1.501626	-0.657364
C	-1.225727	4.549776	-2.936324
C	0.428856	-1.451722	1.730871
C	0.543578	-0.912355	-2.012931
C	-0.618641	-3.223221	0.500098
C	-1.893036	3.593697	-3.914492
C	1.902669	-1.363025	-2.546622
C	-1.161055	-4.403570	2.130220
H	1.845098	3.068603	-0.248753
H	1.881713	3.034613	1.492403
H	-0.093507	1.568356	1.577869
H	-0.271881	1.628115	-0.151446
H	-0.653940	3.957562	1.204767
H	0.730056	5.012736	1.278314
H	2.187630	0.515560	1.276830
H	1.985929	0.584756	-0.433900
H	-0.704631	5.695712	-0.534682
H	0.843081	5.180177	-1.157176
H	-1.652286	3.419974	-1.157566
H	-0.118409	3.030847	-1.905663
H	-0.361659	5.021112	-3.414669
H	-1.914232	5.364093	-2.691295
H	0.489715	0.178139	-1.989821
H	-0.240402	-1.254427	-2.687927
H	-2.206040	4.104900	-4.825039
H	-1.216924	2.788093	-4.205932
H	-2.779327	3.132369	-3.475565
H	1.944682	-2.449698	-2.610253
H	2.721945	-1.036853	-1.904299
H	2.081460	-0.960326	-3.543489
H	0.557649	-1.589896	3.746797
H	1.325631	-0.200757	3.070384
H	-1.569083	-5.219788	2.707261

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	1.341871
N1	C17	1.374438
N1	C15	1.351234
N2	C17	1.327256
N2	C13	1.317315
N3	H44	1.001774
N3	C15	1.344668
N3	H43	1.006416
N4	C20	1.319334
N5	C20	1.337074
N5	C17	1.322597
C6	C7	1.524871
C6	H21	1.096141
C6	H22	1.094367
C6	C8	1.533401
C7	C9	1.528963
C7	H24	1.092250
C7	H23	1.094708
C8	C10	1.526887
C8	H26	1.092387
C8	H25	1.095201
C9	H28	1.091114
C9	H27	1.097085
C9	C11	1.502926
C10	H30	1.095345
C10	H29	1.094595
C10	C12	1.523979
C11	C13	1.416897
C11	C15	1.385389
C12	H32	1.095642
C12	H31	1.095840
C12	C14	1.523845
C13	C16	1.504713
C14	H34	1.094162
C14	C18	1.521907
C14	H33	1.094342
C16	H35	1.092068
C16	C19	1.528090
C16	H36	1.089613
C18	H37	1.090136
C18	H39	1.091326
C18	H38	1.091358
C19	H40	1.089345
C19	H42	1.089897
C19	H41	1.090954
C20	H45	1.079664

Total SCF energy

	Value	Units
Total Energy	-860.51002304	Eh
Nuclear Repulsion	1571.04351205	Eh
Electronic Energy	-2431.55353509	Eh
One Electron Energy	-4283.67812884	Eh
Two Electron Energy	1852.12459375	Eh
Potential Energy	-1717.10580231	Eh
Kinetic Energy	856.59577927	Eh
Virial Ratio	2.00456953
Dispersion correction	-0.019500788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61821	-3.41827	1.19994
y	41.85555	-39.80485	2.05070
z	-19.20266	19.98889	0.78623
μ [Debye]			6.36130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51002304	Eh
Final Single Point Energy	-860.52952382
Nuclear Repulsion	1571.04351205	Eh
Dispersion correction	-0.019500788	Eh

Report data

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