ametoctradin_CONF1507_gas

Title:	ametoctradin_CONF1507_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423664
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_CONF1507_gas
N	-0.573636	-2.497727	-0.415103
N	0.463384	-1.856639	1.599416
N	-0.016391	-1.765569	-2.512745
N	-1.560996	-3.295491	-0.848457
N	-1.383301	-3.387490	1.405622
C	1.006701	2.119610	-0.747423
C	1.431988	1.171207	-1.859192
C	0.264828	3.344638	-1.267976
C	2.106173	-0.110098	-1.351060
C	-0.065289	4.371219	-0.187240
C	1.201926	-0.996022	-0.536746
C	-0.913708	3.843371	0.969511
C	1.267973	-1.107817	0.878060
C	-2.241893	3.210447	0.562025
C	0.230918	-1.736028	-1.189486
C	2.324179	-0.347855	1.641436
C	-0.461836	-2.554618	0.952389
C	-3.168028	4.153783	-0.193702
C	2.248139	-0.509468	3.149846
C	-2.000826	-3.794135	0.291156
H	1.891040	2.443561	-0.186773
H	0.372843	1.579934	-0.037951
H	0.554540	0.917555	-2.462354
H	2.123203	1.686774	-2.532770
H	0.870382	3.831405	-2.038993
H	-0.651817	3.022308	-1.772890
H	2.989135	0.158893	-0.770627
H	2.503495	-0.672122	-2.205070
H	0.869295	4.768618	0.220600
H	-0.567558	5.223798	-0.652558
H	-1.112279	4.670951	1.657506
H	-0.337044	3.114838	1.546766
H	-2.747748	2.857463	1.464082
H	-2.062056	2.314666	-0.040153
H	2.259226	0.712025	1.381105
H	3.308825	-0.670389	1.286411
H	-3.360724	5.062244	0.380191
H	-2.749236	4.456685	-1.154479
H	-4.130338	3.682953	-0.395520
H	3.040901	0.069499	3.623403
H	2.358744	-1.549644	3.448472
H	1.293219	-0.162857	3.540351
H	-0.658438	-2.462059	-2.853621
H	0.660407	-1.395512	-3.152847
H	-2.822473	-4.494287	0.302599

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	1.351725
N1	N4	1.341306
N1	C17	1.373233
N2	C13	1.314706
N2	C17	1.327347
N3	C15	1.346495
N3	H43	1.006737
N3	H44	1.002361
N4	C20	1.319399
N5	C20	1.337435
N5	C17	1.322193
C6	C8	1.523826
C6	H21	1.096051
C6	H22	1.093790
C6	C7	1.521962
C7	H24	1.094210
C7	H23	1.094559
C7	C9	1.534427
C8	H25	1.094580
C8	H26	1.095022
C8	C10	1.526708
C9	H28	1.096845
C9	C11	1.505201
C9	H27	1.090358
C10	H30	1.093474
C10	C12	1.528565
C10	H29	1.094398
C11	C13	1.420752
C11	C15	1.384390
C12	H32	1.093858
C12	H31	1.094375
C12	C14	1.526667
C13	C16	1.508594
C14	C18	1.522738
C14	H34	1.094250
C14	H33	1.092792
C16	H36	1.095262
C16	C19	1.518948
C16	H35	1.093315
C18	H37	1.091690
C18	H38	1.090976
C18	H39	1.090161
C19	H40	1.089922
C19	H41	1.087831
C19	H42	1.088350
C20	H45	1.079559

Total SCF energy

	Value	Units
Total Energy	-860.51057512	Eh
Nuclear Repulsion	1613.53109461	Eh
Electronic Energy	-2474.04166972	Eh
One Electron Energy	-4368.90625535	Eh
Two Electron Energy	1894.86458563	Eh
Potential Energy	-1717.10784284	Eh
Kinetic Energy	856.59726772	Eh
Virial Ratio	2.00456843
Dispersion correction	-0.020441892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66146	-2.65908	1.00238
y	37.27469	-36.28628	0.98841
z	-1.41901	-0.43150	-1.85050
μ [Debye]			5.90993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51057512	Eh
Final Single Point Energy	-860.53101701
Nuclear Repulsion	1613.53109461	Eh
Dispersion correction	-0.020441892	Eh

Report data

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