ametoctradin_CONF849_gas

Title:	ametoctradin_CONF849_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423535
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_CONF849_gas
N	-0.951710	-1.638743	0.905433
N	0.454035	-2.222235	-0.890060
N	-0.486791	-0.104072	2.539194
N	-2.161835	-1.943318	1.398419
N	-1.741182	-3.122867	-0.486033
C	1.654640	2.260497	-0.575545
C	1.610302	1.920792	0.909087
C	1.095527	3.642307	-0.907242
C	2.066187	0.490436	1.230338
C	-0.396846	3.860622	-0.649829
C	1.106868	-0.562258	0.743108
C	-1.340082	2.978155	-1.476901
C	1.323896	-1.358935	-0.412323
C	-1.735970	1.636866	-0.856091
C	-0.083946	-0.743532	1.426957
C	2.629564	-1.253090	-1.160295
C	-0.693512	-2.354395	-0.237126
C	-2.610316	1.764364	0.383484
C	2.730823	-2.151867	-2.380296
C	-2.576196	-2.834403	0.516947
H	1.122221	1.500387	-1.153260
H	2.694931	2.216708	-0.914548
H	2.245893	2.626354	1.453458
H	0.596487	2.071848	1.290610
H	1.660187	4.394259	-0.346067
H	1.294264	3.850466	-1.962955
H	2.210337	0.392020	2.312994
H	3.058326	0.324286	0.809263
H	-0.618853	3.758484	0.416508
H	-0.608281	4.907882	-0.880186
H	-0.888070	2.801450	-2.458452
H	-2.260535	3.534917	-1.676850
H	-0.846733	1.050788	-0.615502
H	-2.274616	1.054171	-1.607638
H	3.445011	-1.481764	-0.465925
H	2.789102	-0.212330	-1.455700
H	-2.097026	2.279282	1.196812
H	-3.521406	2.324245	0.164160
H	-2.906845	0.784733	0.758889
H	1.952210	-1.928318	-3.106777
H	2.630886	-3.202184	-2.114445
H	3.698407	-2.012105	-2.862498
H	-1.332156	-0.416245	2.987041
H	0.167852	0.430549	3.077121
H	-3.547240	-3.295171	0.617878

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	1.351445
N1	N4	1.341717
N1	C17	1.372685
N2	C13	1.315362
N2	C17	1.326896
N3	H44	1.001870
N3	C15	1.344717
N3	H43	1.006311
N4	C20	1.320121
N5	C17	1.322920
N5	C20	1.336574
C6	H22	1.095010
C6	C8	1.527098
C6	H21	1.093157
C6	C7	1.523646
C7	C9	1.535237
C7	H24	1.093709
C7	H23	1.094593
C8	H25	1.095075
C8	H26	1.094238
C8	C10	1.530065
C9	H27	1.096635
C9	H28	1.090527
C9	C11	1.505274
C10	H29	1.093981
C10	C12	1.533783
C10	H30	1.092942
C11	C13	1.420147
C11	C15	1.385116
C12	H31	1.094980
C12	H32	1.094165
C12	C14	1.530094
C13	C16	1.508454
C14	H34	1.092930
C14	C18	1.522262
C14	H33	1.091839
C16	H35	1.095169
C16	C19	1.518702
C16	H36	1.093571
C18	H37	1.090921
C18	H38	1.091629
C18	H39	1.090200
C19	H42	1.090078
C19	H40	1.088112
C19	H41	1.088040
C20	H45	1.079547

Total SCF energy

	Value	Units
Total Energy	-860.50684445	Eh
Nuclear Repulsion	1689.62757712	Eh
Electronic Energy	-2550.13442157	Eh
One Electron Energy	-4521.12185724	Eh
Two Electron Energy	1970.98743566	Eh
Potential Energy	-1717.10018924	Eh
Kinetic Energy	856.59334479	Eh
Virial Ratio	2.00456868
Dispersion correction	-0.025001503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29801	-7.34746	0.95055
y	26.91820	-25.35375	1.56445
z	-6.16291	7.55844	1.39553
μ [Debye]			5.85087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50684445	Eh
Final Single Point Energy	-860.53184595
Nuclear Repulsion	1689.62757712	Eh
Dispersion correction	-0.025001503	Eh

Report data

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