ametoctradin_CONF1038_gas

Title:	ametoctradin_CONF1038_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244300
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1038_gas
N	-0.225629	-2.803018	1.455002
N	1.191191	-3.183130	-0.388496
N	-0.518520	-0.811823	2.548230
N	-1.091384	-3.468784	2.233302
N	-0.202155	-4.837811	0.666769
C	0.805549	2.801195	-0.123975
C	0.415027	1.328721	-0.140036
C	-0.066549	3.688685	-1.007766
C	1.374810	0.451844	0.668431
C	-1.510651	3.816471	-0.533930
C	1.004589	-1.003980	0.644311
C	-2.390732	4.664713	-1.448457
C	1.520462	-1.912781	-0.316417
C	-1.986726	6.131954	-1.537008
C	0.085147	-1.490724	1.556098
C	2.521791	-1.420914	-1.330972
C	0.314315	-3.631750	0.502175
C	-2.931628	6.945262	-2.409756
C	2.936510	-2.455729	-2.362331
C	-1.025902	-4.677059	1.707882
H	1.846439	2.891064	-0.450334
H	0.783256	3.177001	0.905315
H	-0.603131	1.197377	0.238622
H	0.388976	0.970237	-1.173734
H	0.390277	4.679958	-1.058469
H	-0.054636	3.299898	-2.031985
H	1.422924	0.813589	1.701994
H	2.388910	0.587025	0.288197
H	-1.959807	2.823041	-0.450624
H	-1.522476	4.239247	0.477115
H	-3.425444	4.605663	-1.096751
H	-2.392986	4.228398	-2.453439
H	-0.971652	6.220565	-1.932406
H	-1.956574	6.559319	-0.529711
H	3.407411	-1.058730	-0.797635
H	2.112084	-0.539789	-1.834529
H	-2.953506	6.562120	-3.431267
H	-3.952990	6.912670	-2.027092
H	-2.631660	7.992128	-2.458346
H	3.393003	-3.325534	-1.894888
H	3.658071	-2.020958	-3.053996
H	2.083551	-2.810511	-2.937777
H	-1.236149	-1.280118	3.075690
H	-0.490479	0.189025	2.565961
H	-1.618951	-5.483808	2.111415

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	1.373396
N1	C15	1.352375
N1	N4	1.341092
N2	C17	1.327956
N2	C13	1.314306
N3	C15	1.345231
N3	H43	1.006233
N3	H44	1.001398
N4	C20	1.319198
N5	C20	1.337280
N5	C17	1.322277
C6	C8	1.526198
C6	C7	1.523465
C6	H22	1.095977
C6	H21	1.094550
C7	C9	1.530920
C7	H24	1.094404
C7	H23	1.094202
C8	C10	1.525215
C8	H26	1.095592
C8	H25	1.092650
C9	C11	1.502354
C9	H27	1.096096
C9	H28	1.091444
C10	C12	1.526570
C10	H30	1.095943
C10	H29	1.093428
C11	C13	1.419522
C11	C15	1.383347
C12	C14	1.524421
C12	H32	1.095612
C12	H31	1.094446
C13	C16	1.507951
C14	C18	1.521841
C14	H34	1.094622
C14	H33	1.092962
C16	C19	1.518728
C16	H35	1.095422
C16	H36	1.094445
C18	H37	1.091220
C18	H38	1.091180
C18	H39	1.090078
C19	H41	1.089989
C19	H42	1.088369
C19	H40	1.087865
C20	H45	1.079532

Total SCF energy

	Value	Units
Total Energy	-860.51246402	Eh
Nuclear Repulsion	1529.18567299	Eh
Electronic Energy	-2389.69813701	Eh
One Electron Energy	-4199.98475667	Eh
Two Electron Energy	1810.28661966	Eh
Potential Energy	-1717.11401120	Eh
Kinetic Energy	856.60154718	Eh
Virial Ratio	2.00456562
Dispersion correction	-0.018141167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40530	3.29043	-0.11487
y	48.23037	-45.80223	2.42814
z	-17.01722	17.58594	0.56872
μ [Debye]			6.34559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51246402	Eh
Nuclear Repulsion	1529.18567299	Eh
Dispersion correction	-0.018141167	Eh

Report data

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