ametoctradin_CONF241_gas

Title:	ametoctradin_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423617
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_CONF241_gas
N	-0.924284	-1.650639	0.795296
N	0.248576	-2.135487	-1.187227
N	-0.220008	-0.276952	2.483282
N	-2.085837	-1.950415	1.396300
N	-1.907577	-3.022104	-0.589076
C	1.603146	2.258295	-0.703966
C	1.791453	1.842411	0.749035
C	1.125887	3.697670	-0.881746
C	2.185444	0.368611	0.927327
C	-0.270550	4.031404	-0.351575
C	1.131067	-0.604523	0.469269
C	-1.417382	3.210330	-0.954030
C	1.185517	-1.313886	-0.757272
C	-1.786965	1.960509	-0.161732
C	0.018218	-0.808793	1.271426
C	2.389368	-1.219396	-1.654595
C	-0.815554	-2.296272	-0.412150
C	-2.912413	1.156824	-0.794072
C	3.468750	-2.217643	-1.238915
C	-2.619848	-2.775311	0.514337
H	0.912140	1.575054	-1.205779
H	2.558370	2.145870	-1.227084
H	2.564164	2.469616	1.204168
H	0.873768	2.051133	1.307712
H	1.848471	4.372467	-0.410756
H	1.150991	3.936422	-1.949249
H	2.422884	0.182708	1.980710
H	3.122269	0.184809	0.400764
H	-0.295600	3.945178	0.739883
H	-0.443081	5.090865	-0.555991
H	-1.170218	2.931026	-1.984561
H	-2.309785	3.838704	-1.028926
H	-2.072113	2.257762	0.852949
H	-0.912192	1.317638	-0.052562
H	2.797331	-0.208165	-1.670623
H	2.058756	-1.445581	-2.667873
H	-3.813016	1.761343	-0.918839
H	-2.627740	0.784411	-1.779298
H	-3.177068	0.294101	-0.182257
H	3.841515	-2.018279	-0.233312
H	4.316495	-2.177503	-1.922586
H	3.074423	-3.233039	-1.251685
H	-1.131587	-0.417065	2.886613
H	0.320530	0.503506	2.802707
H	-3.588553	-3.216646	0.693870

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	1.350450
N1	N4	1.341744
N1	C17	1.373532
N2	C13	1.318237
N2	C17	1.326261
N3	C15	1.344694
N3	H43	1.006620
N3	H44	1.001663
N4	C20	1.320409
N5	C20	1.336322
N5	C17	1.323121
C6	H22	1.094872
C6	C8	1.526821
C6	H21	1.093674
C6	C7	1.523033
C7	C9	1.535937
C7	H23	1.094356
C7	H24	1.094454
C8	H25	1.095130
C8	H26	1.094164
C8	C10	1.530521
C9	H27	1.095698
C9	C11	1.506160
C9	H28	1.090272
C10	H29	1.095145
C10	C12	1.533733
C10	H30	1.092708
C11	C13	1.417943
C11	C15	1.386944
C12	H31	1.095945
C12	H32	1.094005
C12	C14	1.525248
C13	C16	1.504451
C14	C18	1.520657
C14	H34	1.091068
C14	H33	1.095101
C16	C19	1.527859
C16	H35	1.090541
C16	H36	1.089585
C18	H37	1.091831
C18	H38	1.091055
C18	H39	1.090253
C19	H40	1.090842
C19	H41	1.089811
C19	H42	1.089351
C20	H45	1.079536

Total SCF energy

	Value	Units
Total Energy	-860.50790596	Eh
Nuclear Repulsion	1686.24274419	Eh
Electronic Energy	-2546.75065014	Eh
One Electron Energy	-4514.12427268	Eh
Two Electron Energy	1967.37362254	Eh
Potential Energy	-1717.10413222	Eh
Kinetic Energy	856.59622626	Eh
Virial Ratio	2.00456654
Dispersion correction	-0.024925497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.40963	-8.34182	1.06780
y	26.22288	-24.50929	1.71359
z	-4.63118	5.87131	1.24014
μ [Debye]			6.02279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50790596	Eh
Final Single Point Energy	-860.53283145
Nuclear Repulsion	1686.24274419	Eh
Dispersion correction	-0.024925497	Eh

Report data

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