ametoctradin_CONF1011_gas

Title:	ametoctradin_CONF1011_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244327
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1011_gas
N	1.055432	-2.924211	0.331484
N	-1.213032	-2.555061	0.842513
N	2.732099	-1.368644	0.428679
N	1.866883	-3.916457	-0.064170
N	-0.269251	-4.644494	0.108160
C	1.326408	2.929647	0.282911
C	1.010855	1.470741	-0.017312
C	1.526266	3.794512	-0.959065
C	0.785498	0.654445	1.259289
C	0.337563	3.838382	-1.917925
C	0.428847	-0.784075	1.005955
C	-0.970455	4.276789	-1.270084
C	-0.883918	-1.308922	1.120371
C	-2.105172	4.456751	-2.270755
C	1.428919	-1.655792	0.601869
C	-2.035603	-0.446917	1.565336
C	-0.242320	-3.364396	0.440760
C	-3.419288	4.844109	-1.608243
C	-2.639209	0.364130	0.420395
C	1.008619	-4.912079	-0.179671
H	2.230708	2.984869	0.897857
H	0.527465	3.350396	0.901695
H	0.114937	1.396550	-0.638070
H	1.815792	1.031841	-0.614988
H	1.758849	4.814143	-0.637340
H	2.408437	3.443656	-1.503384
H	0.002234	1.136552	1.845318
H	1.677683	0.719292	1.895911
H	0.579816	4.524807	-2.734881
H	0.196957	2.861320	-2.390768
H	-0.813757	5.215358	-0.726315
H	-1.279593	3.544164	-0.516386
H	-2.239610	3.529390	-2.835824
H	-1.823652	5.217669	-3.004647
H	-1.738300	0.218783	2.377895
H	-2.794800	-1.116444	1.968104
H	-3.322280	5.777110	-1.050777
H	-4.214333	4.980093	-2.341452
H	-3.748008	4.075702	-0.906213
H	-2.952586	-0.291760	-0.391177
H	-1.933608	1.088020	0.011911
H	-3.514965	0.916070	0.761548
H	3.363825	-2.135507	0.266519
H	3.107102	-0.517092	0.801176
H	1.342234	-5.890169	-0.492012

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	1.374723
N1	C15	1.349625
N1	N4	1.341472
N2	C17	1.326164
N2	C13	1.318478
N3	C15	1.345633
N3	H43	1.006704
N3	H44	1.002258
N4	C20	1.319553
N5	C20	1.336937
N5	C17	1.322875
C6	C8	1.526578
C6	C7	1.522535
C6	H21	1.094973
C6	H22	1.094638
C7	C9	1.531938
C7	H24	1.094428
C7	H23	1.092481
C8	C10	1.527859
C8	H26	1.094353
C8	H25	1.094189
C9	C11	1.503568
C9	H28	1.097947
C9	H27	1.090578
C10	C12	1.524077
C10	H30	1.094532
C10	H29	1.094204
C11	C13	1.418417
C11	C15	1.386838
C12	C14	1.523585
C12	H31	1.095970
C12	H32	1.095612
C13	C16	1.505797
C14	C18	1.521798
C14	H33	1.094246
C14	H34	1.094005
C16	C19	1.527425
C16	H35	1.091695
C16	H36	1.089435
C18	H39	1.091491
C18	H37	1.091178
C18	H38	1.090038
C19	H41	1.090298
C19	H42	1.089941
C19	H40	1.089516
C20	H45	1.079591

Total SCF energy

	Value	Units
Total Energy	-860.51127697	Eh
Nuclear Repulsion	1578.10245709	Eh
Electronic Energy	-2438.61373406	Eh
One Electron Energy	-4297.73407355	Eh
Two Electron Energy	1859.12033949	Eh
Potential Energy	-1717.10759889	Eh
Kinetic Energy	856.59632192	Eh
Virial Ratio	2.00457036
Dispersion correction	-0.020249340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.99680	11.33116	1.33436
y	47.17630	-45.12122	2.05508
z	-8.11263	8.39795	0.28533
μ [Debye]			6.27020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51127697	Eh
Nuclear Repulsion	1578.10245709	Eh
Dispersion correction	-0.020249340	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License