ametoctradin_CONF1101_gas

Title:	ametoctradin_CONF1101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423692
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_CONF1101_gas
N	-0.665882	-2.691423	0.619037
N	1.597739	-3.320783	0.462797
N	-1.477958	-0.553763	0.565536
N	-1.876033	-3.251043	0.770378
N	-0.256588	-4.831844	0.736115
C	0.960113	2.527068	-1.312823
C	0.909028	1.004645	-1.227233
C	-0.218158	3.219961	-0.635676
C	1.223767	0.459311	0.172202
C	-0.165570	4.738154	-0.760018
C	0.913771	-1.002318	0.337168
C	-1.287477	5.469631	-0.029127
C	1.880733	-2.038307	0.338539
C	-2.685961	5.186262	-0.566711
C	-0.414756	-1.371026	0.496422
C	3.346154	-1.740504	0.168013
C	0.319771	-3.648654	0.597994
C	-3.758880	6.011167	0.129754
C	3.748808	-1.650500	-1.302313
C	-1.555130	-4.529337	0.833352
H	0.982248	2.824066	-2.365255
H	1.898856	2.889392	-0.880139
H	-0.074916	0.659083	-1.561962
H	1.617725	0.570781	-1.935466
H	-1.146669	2.843670	-1.078820
H	-0.254802	2.957564	0.428133
H	0.676418	1.031000	0.930462
H	2.273927	0.653409	0.390682
H	0.796146	5.088821	-0.373497
H	-0.181013	5.014137	-1.819854
H	-1.100581	6.546325	-0.087360
H	-1.250937	5.218996	1.036945
H	-2.924168	4.124631	-0.456914
H	-2.707495	5.389349	-1.642031
H	3.894591	-2.554760	0.640445
H	3.628370	-0.824013	0.689056
H	-3.581918	7.080185	0.002029
H	-4.751458	5.792927	-0.264433
H	-3.779358	5.809885	1.202103
H	3.251278	-0.826011	-1.812785
H	3.492981	-2.570558	-1.826853
H	4.823589	-1.497096	-1.398699
H	-2.396024	-0.961306	0.621020
H	-1.392657	0.421544	0.352988
H	-2.320291	-5.280866	0.957190

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	N4	1.341844
N1	C15	1.349647
N1	C17	1.374135
N2	C13	1.319193
N2	C17	1.326265
N3	H44	1.001837
N3	C15	1.342793
N3	H43	1.005990
N4	C20	1.319462
N5	C20	1.336853
N5	C17	1.323331
C6	H22	1.095323
C6	H21	1.093760
C6	C7	1.525683
C6	C8	1.525435
C7	C9	1.534558
C7	H23	1.095264
C7	H24	1.091826
C8	H25	1.095493
C8	H26	1.096305
C8	C10	1.524184
C9	H28	1.090066
C9	H27	1.096074
C9	C11	1.503220
C10	H30	1.095289
C10	H29	1.094195
C10	C12	1.525757
C11	C13	1.417142
C11	C15	1.387909
C12	H32	1.095748
C12	H31	1.094345
C12	C14	1.524812
C13	C16	1.505066
C14	H34	1.094542
C14	H33	1.093553
C14	C18	1.522067
C16	C19	1.527118
C16	H36	1.091370
C16	H35	1.089490
C18	H37	1.091068
C18	H39	1.091268
C18	H38	1.090057
C19	H41	1.089540
C19	H42	1.089944
C19	H40	1.089908
C20	H45	1.079631

Total SCF energy

	Value	Units
Total Energy	-860.51109101	Eh
Nuclear Repulsion	1547.73073740	Eh
Electronic Energy	-2408.24182841	Eh
One Electron Energy	-4236.80293759	Eh
Two Electron Energy	1828.56110918	Eh
Potential Energy	-1717.10731903	Eh
Kinetic Energy	856.59622802	Eh
Virial Ratio	2.00457025
Dispersion correction	-0.019166086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55772	0.22017	-0.33755
y	47.42761	-44.83877	2.58884
z	-9.66020	9.26370	-0.39650
μ [Debye]			6.71210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51109101	Eh
Final Single Point Energy	-860.53025709
Nuclear Repulsion	1547.7307374	Eh
Dispersion correction	-0.019166086	Eh

Report data

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