ametoctradin_CONF1028_gas

Title:	ametoctradin_CONF1028_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244310
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1028_gas
N	-0.696484	-2.294022	0.029799
N	1.311478	-2.698416	1.190413
N	-1.027614	-0.747649	-1.622705
N	-1.961404	-2.739671	-0.011880
N	-0.760766	-3.874761	1.533842
C	0.432628	2.106473	-0.435671
C	1.812168	1.486261	-0.610132
C	0.476646	3.455304	0.272575
C	1.808186	0.118065	-1.300246
C	-0.896766	4.075013	0.514116
C	1.145340	-0.977992	-0.509055
C	-1.638298	4.465122	-0.760979
C	1.841359	-1.729730	0.472349
C	-2.951953	5.201004	-0.513298
C	-0.186777	-1.294413	-0.724432
C	3.308547	-1.500256	0.715643
C	0.033634	-2.980257	0.969221
C	-4.011825	4.353902	0.178780
C	4.162761	-2.393454	-0.183629
C	-1.927372	-3.682766	0.909642
H	-0.211359	1.430091	0.135796
H	-0.031541	2.228236	-1.421723
H	2.441206	2.168177	-1.190602
H	2.288776	1.393967	0.370578
H	0.982309	3.327957	1.234394
H	1.095896	4.151061	-0.303784
H	2.837570	-0.168470	-1.522018
H	1.339158	0.210594	-2.285717
H	-1.500678	3.379239	1.104644
H	-0.776061	4.968288	1.134997
H	-1.843147	3.576353	-1.366894
H	-0.983298	5.098207	-1.368489
H	-3.345698	5.552396	-1.470494
H	-2.756832	6.100378	0.078754
H	3.511096	-1.741273	1.758949
H	3.582068	-0.454288	0.571153
H	-4.950098	4.899859	0.277834
H	-4.221026	3.444192	-0.387403
H	-3.707258	4.052622	1.181348
H	5.223205	-2.247562	0.021220
H	3.996543	-2.183556	-1.241246
H	3.927052	-3.442876	-0.012216
H	-1.997023	-1.014937	-1.570571
H	-0.811711	0.147106	-2.018883
H	-2.810965	-4.260148	1.136252

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	1.373501
N1	C15	1.351993
N1	N4	1.341776
N2	C17	1.327119
N2	C13	1.317096
N3	C15	1.346422
N3	H43	1.006933
N3	H44	1.002077
N4	C20	1.319011
N5	C20	1.336958
N5	C17	1.322878
C6	C8	1.524105
C6	C7	1.522574
C6	H22	1.096621
C6	H21	1.094891
C7	C9	1.532395
C7	H23	1.094369
C7	H24	1.094288
C8	C10	1.525989
C8	H26	1.095326
C8	H25	1.094079
C9	C11	1.505553
C9	H28	1.095309
C9	H27	1.091291
C10	C12	1.525753
C10	H30	1.094533
C10	H29	1.094319
C11	C13	1.418699
C11	C15	1.386018
C12	C14	1.525961
C12	H31	1.094992
C12	H32	1.094938
C13	C16	1.504823
C14	C18	1.523116
C14	H34	1.094290
C14	H33	1.093040
C16	C19	1.528455
C16	H36	1.090752
C16	H35	1.089772
C18	H38	1.091742
C18	H39	1.090263
C18	H37	1.090063
C19	H41	1.090981
C19	H40	1.089857
C19	H42	1.089141
C20	H45	1.079564

Total SCF energy

	Value	Units
Total Energy	-860.51163404	Eh
Nuclear Repulsion	1577.08502871	Eh
Electronic Energy	-2437.59666274	Eh
One Electron Energy	-4295.63366019	Eh
Two Electron Energy	1858.03699745	Eh
Potential Energy	-1717.11148108	Eh
Kinetic Energy	856.59984704	Eh
Virial Ratio	2.00456664
Dispersion correction	-0.019551861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32546	-1.17642	0.14904
y	38.34048	-36.29323	2.04724
z	-6.39842	5.01731	-1.38111
μ [Debye]			6.28852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51163404	Eh
Nuclear Repulsion	1577.08502871	Eh
Dispersion correction	-0.019551861	Eh

Report data

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