ametoctradin_CONF820_gas

Title:	ametoctradin_CONF820_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423537
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_CONF820_gas
N	0.020060	-2.565306	1.757979
N	0.113770	-2.524516	-0.590692
N	1.021261	-1.077946	3.174059
N	-0.516030	-3.294409	2.749019
N	-1.070744	-4.151274	0.728676
C	0.407797	2.057608	0.094201
C	1.368234	1.638644	1.197648
C	-0.311914	3.364313	0.407049
C	2.137967	0.349083	0.889088
C	-1.393089	3.737972	-0.602337
C	1.269483	-0.873267	0.747898
C	-0.884692	3.958828	-2.022099
C	0.876619	-1.453046	-0.485232
C	-1.971902	4.447695	-2.971202
C	0.799589	-1.475065	1.909066
C	1.310685	-0.892188	-1.816493
C	-0.314081	-3.083936	0.529889
C	-1.472429	4.653428	-4.393403
C	0.127603	-0.582103	-2.728259
C	-1.152554	-4.223016	2.060968
H	-0.332271	1.266953	-0.067281
H	0.960413	2.153985	-0.845586
H	2.091984	2.440714	1.373195
H	0.808117	1.526309	2.131504
H	-0.768103	3.290131	1.399312
H	0.420667	4.176093	0.472649
H	2.885724	0.179664	1.673133
H	2.732418	0.496688	-0.011944
H	-2.162797	2.958714	-0.611781
H	-1.893767	4.648632	-0.259180
H	-0.459179	3.031001	-2.417967
H	-0.063489	4.684553	-2.006440
H	-2.390424	5.384011	-2.590184
H	-2.797637	3.730039	-2.974506
H	1.944537	-1.643014	-2.295631
H	1.923319	-0.000534	-1.700920
H	-0.667030	5.388743	-4.427023
H	-1.084940	3.724687	-4.814703
H	-2.266707	5.005982	-5.051431
H	0.477374	-0.243735	-3.703533
H	-0.500120	0.205045	-2.308512
H	-0.489922	-1.465800	-2.872298
H	0.722287	-1.684619	3.919581
H	1.717009	-0.384962	3.372170
H	-1.708658	-4.996665	2.568495

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	1.348747
N1	C17	1.374348
N1	N4	1.342067
N2	C13	1.319511
N2	C17	1.323521
N3	C15	1.344265
N3	H44	1.001768
N3	H43	1.006599
N4	C20	1.319427
N5	C17	1.323354
N5	C20	1.336728
C6	H22	1.094474
C6	C7	1.521698
C6	C8	1.524249
C6	H21	1.094949
C7	C9	1.533188
C7	H23	1.094508
C7	H24	1.094732
C8	C10	1.525589
C8	H25	1.094622
C8	H26	1.095429
C9	H27	1.096617
C9	H28	1.089504
C9	C11	1.506100
C10	C12	1.524129
C10	H30	1.094412
C10	H29	1.095346
C11	C15	1.389702
C11	C13	1.418131
C12	H32	1.096037
C12	C14	1.523750
C12	H31	1.094822
C13	C16	1.508387
C14	H33	1.094085
C14	C18	1.521333
C14	H34	1.094020
C16	H35	1.093198
C16	C19	1.525501
C16	H36	1.087991
C18	H37	1.091094
C18	H38	1.090963
C18	H39	1.090033
C19	H40	1.089950
C19	H42	1.087660
C19	H41	1.090791
C20	H45	1.079522

Total SCF energy

	Value	Units
Total Energy	-860.51113867	Eh
Nuclear Repulsion	1582.83256768	Eh
Electronic Energy	-2443.34370634	Eh
One Electron Energy	-4307.41482920	Eh
Two Electron Energy	1864.07112286	Eh
Potential Energy	-1717.11033694	Eh
Kinetic Energy	856.59919828	Eh
Virial Ratio	2.00456683
Dispersion correction	-0.020085384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07139	2.31513	1.24374
y	41.66788	-39.89059	1.77729
z	-20.72952	21.72014	0.99063
μ [Debye]			6.06152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51113867	Eh
Final Single Point Energy	-860.53122405
Nuclear Repulsion	1582.83256768	Eh
Dispersion correction	-0.020085384	Eh

Report data

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