ametoctradin_CONF247_gas

Title:	ametoctradin_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423616
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_CONF247_gas
N	0.120756	-2.732464	1.739961
N	-1.046711	-2.408635	-0.280469
N	1.519283	-1.229122	2.751983
N	0.269238	-3.660132	2.697737
N	-1.166766	-4.375325	1.102038
C	0.841003	3.110061	1.195227
C	0.277589	1.696506	1.322760
C	0.784064	3.702383	-0.212791
C	1.054433	0.647758	0.521526
C	-0.632823	3.866715	-0.753535
C	0.447604	-0.724676	0.611289
C	-0.704127	4.468947	-2.153480
C	-0.465796	-1.228017	-0.348661
C	-0.146091	3.569066	-3.250581
C	0.728622	-1.526682	1.705181
C	-0.803337	-0.427286	-1.577213
C	-0.750068	-3.165162	0.768638
C	-0.339249	4.155447	-4.641725
C	0.201206	-0.673361	-2.701915
C	-0.527490	-4.612398	2.251815
H	1.879218	3.115642	1.543100
H	0.294507	3.767024	1.878496
H	0.267143	1.407549	2.377450
H	-0.769537	1.675630	1.010610
H	1.270121	4.682696	-0.199660
H	1.381310	3.092213	-0.896199
H	2.097842	0.630839	0.860168
H	1.121438	0.950227	-0.523369
H	-1.149250	2.901397	-0.764777
H	-1.200270	4.496729	-0.061412
H	-0.179477	5.430202	-2.168295
H	-1.749033	4.695717	-2.385358
H	-0.633985	2.590291	-3.195857
H	0.917712	3.383891	-3.082611
H	-0.860083	0.639723	-1.351999
H	-1.795388	-0.735225	-1.906082
H	-1.395979	4.312518	-4.861104
H	0.160839	5.119910	-4.737191
H	0.062582	3.499672	-5.413618
H	1.212691	-0.381201	-2.416737
H	-0.068684	-0.105656	-3.592561
H	0.223569	-1.729235	-2.968561
H	1.733914	-1.963897	3.405578
H	2.136951	-0.441693	2.704046
H	-0.643779	-5.533088	2.803412

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	1.350785
N1	N4	1.341622
N1	C17	1.374420
N2	C17	1.327010
N2	C13	1.317563
N3	H44	1.001926
N3	H43	1.006552
N3	C15	1.345170
N4	C20	1.319255
N5	C17	1.322606
N5	C20	1.336737
C6	H22	1.094127
C6	H21	1.094960
C6	C7	1.527036
C6	C8	1.528595
C7	H23	1.093607
C7	C9	1.531449
C7	H24	1.092862
C8	H25	1.094275
C8	H26	1.093644
C8	C10	1.525443
C9	H28	1.089854
C9	H27	1.097118
C9	C11	1.503288
C10	C12	1.525652
C10	H30	1.094508
C10	H29	1.094834
C11	C15	1.385202
C11	C13	1.417447
C12	H31	1.095212
C12	H32	1.094084
C12	C14	1.524736
C13	C16	1.504807
C14	H33	1.095005
C14	C18	1.521984
C14	H34	1.092786
C16	H35	1.091993
C16	H36	1.089562
C16	C19	1.527944
C18	H39	1.089646
C18	H37	1.090631
C18	H38	1.090592
C19	H42	1.089252
C19	H40	1.090773
C19	H41	1.090128
C20	H45	1.079561

Total SCF energy

	Value	Units
Total Energy	-860.51127281	Eh
Nuclear Repulsion	1589.92110912	Eh
Electronic Energy	-2450.43238193	Eh
One Electron Energy	-4321.36369145	Eh
Two Electron Energy	1870.93130953	Eh
Potential Energy	-1717.11362124	Eh
Kinetic Energy	856.60234843	Eh
Virial Ratio	2.00456329
Dispersion correction	-0.021164354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07376	-2.61135	1.46241
y	42.73406	-40.77192	1.96214
z	-22.48966	22.95725	0.46759
μ [Debye]			6.33273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51127281	Eh
Final Single Point Energy	-860.53243716
Nuclear Repulsion	1589.92110912	Eh
Dispersion correction	-0.021164354	Eh

Report data

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