ametoctradin_CONF1225_gas

Title:	ametoctradin_CONF1225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423681
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_CONF1225_gas
N	-0.415344	-2.924564	1.075676
N	1.454559	-3.409950	-0.273338
N	-1.234443	-0.841393	1.551950
N	-1.358364	-3.563321	1.784484
N	0.054480	-5.039646	0.812398
C	0.026361	2.404165	-1.284165
C	0.028229	0.883791	-1.156111
C	-0.606823	3.118095	-0.093502
C	0.927221	0.345223	-0.039440
C	-0.734920	4.631311	-0.256835
C	0.763995	-1.133489	0.172571
C	-1.747250	5.060184	-1.312917
C	1.600944	-2.108626	-0.421682
C	-1.877750	6.573243	-1.470596
C	-0.296329	-1.586171	0.942324
C	2.784427	-1.695114	-1.252906
C	0.444428	-3.819301	0.483275
C	-2.441075	7.283062	-0.246516
C	4.020317	-1.459134	-0.386131
C	-1.016079	-4.821442	1.582872
H	-0.512074	2.666690	-2.197958
H	1.050210	2.767934	-1.423832
H	-0.997911	0.534997	-1.001640
H	0.350128	0.436184	-2.100242
H	-1.601171	2.694138	0.093339
H	-0.017133	2.921026	0.806820
H	0.728313	0.875514	0.898403
H	1.966845	0.586661	-0.265792
H	-1.015724	5.058311	0.709457
H	0.246264	5.055108	-0.498323
H	-2.727122	4.636355	-1.065124
H	-1.472297	4.634146	-2.281466
H	-2.522515	6.781309	-2.328235
H	-0.900215	6.995792	-1.722102
H	2.561538	-0.803373	-1.842436
H	2.986949	-2.500680	-1.958088
H	-2.568029	8.349314	-0.434354
H	-3.418101	6.880256	0.026865
H	-1.790702	7.185607	0.623057
H	4.880375	-1.193995	-1.000777
H	4.270569	-2.360757	0.171660
H	3.865103	-0.655141	0.334621
H	-1.877889	-1.300759	2.174378
H	-1.133489	0.153511	1.612612
H	-1.586852	-5.623033	2.026855

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	1.375028
N1	C15	1.350275
N1	N4	1.341531
N2	C17	1.326799
N2	C13	1.317907
N3	H44	1.001851
N3	H43	1.006209
N3	C15	1.344022
N4	C20	1.319346
N5	C17	1.322733
N5	C20	1.336914
C6	C7	1.525758
C6	H22	1.095491
C6	C8	1.525876
C6	H21	1.092634
C7	H24	1.093323
C7	C9	1.531403
C7	H23	1.094752
C8	C10	1.527386
C8	H25	1.096985
C8	H26	1.094144
C9	H28	1.091030
C9	H27	1.095592
C9	C11	1.502724
C10	H29	1.093115
C10	C12	1.524485
C10	H30	1.095738
C11	C15	1.386264
C11	C13	1.415808
C12	H32	1.093250
C12	C14	1.526840
C12	H31	1.095984
C13	C16	1.504180
C14	H34	1.094248
C14	H33	1.092958
C14	C18	1.523007
C16	H35	1.091983
C16	H36	1.089602
C16	C19	1.527877
C18	H37	1.090089
C18	H39	1.090248
C18	H38	1.091590
C19	H40	1.089857
C19	H41	1.089349
C19	H42	1.090862
C20	H45	1.079560

Total SCF energy

	Value	Units
Total Energy	-860.51077536	Eh
Nuclear Repulsion	1536.03228848	Eh
Electronic Energy	-2396.54306384	Eh
One Electron Energy	-4213.52787190	Eh
Two Electron Energy	1816.98480807	Eh
Potential Energy	-1717.11212177	Eh
Kinetic Energy	856.60134641	Eh
Virial Ratio	2.00456388
Dispersion correction	-0.018990703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19123	0.82364	-0.36759
y	51.43326	-48.87272	2.56053
z	-10.10156	10.31395	0.21239
μ [Debye]			6.59721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51077536	Eh
Final Single Point Energy	-860.52976606
Nuclear Repulsion	1536.03228848	Eh
Dispersion correction	-0.018990703	Eh

Report data

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