ametoctradin_CONF282_gas

Title:	ametoctradin_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423612
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_CONF282_gas
N	0.680595	-2.792485	1.645511
N	-0.312293	-2.618534	-0.483488
N	1.054011	-1.068469	3.108304
N	1.216563	-3.720992	2.450941
N	0.522357	-4.647335	0.507014
C	0.985824	3.062562	1.082417
C	1.091988	1.559809	0.836972
C	-0.095260	3.782643	0.277780
C	-0.186064	0.786610	1.175936
C	0.057653	3.646726	-1.232133
C	-0.050393	-0.694043	0.958014
C	-0.954154	4.472277	-2.015774
C	-0.459638	-1.335205	-0.240971
C	-0.813597	4.316332	-3.524498
C	0.552461	-1.476293	1.926820
C	-1.114592	-0.521203	-1.328587
C	0.257572	-3.352509	0.465052
C	-1.818799	5.149441	-4.306066
C	-1.460699	-1.305264	-2.582088
C	1.089648	-4.803706	1.707846
H	1.954757	3.519444	0.860366
H	0.810253	3.239795	2.148614
H	1.360676	1.362984	-0.204335
H	1.921342	1.160812	1.427653
H	-1.088144	3.430204	0.575169
H	-0.072969	4.843623	0.544324
H	-1.017764	1.169242	0.583991
H	-0.474766	0.998867	2.213274
H	1.071634	3.942994	-1.523018
H	-0.041913	2.596430	-1.526048
H	-0.847348	5.528972	-1.747979
H	-1.968354	4.188166	-1.714423
H	-0.926752	3.261300	-3.791421
H	0.201677	4.593518	-3.823290
H	-0.460176	0.318006	-1.586252
H	-2.021787	-0.061356	-0.922467
H	-2.843770	4.868170	-4.059316
H	-1.709275	6.212380	-4.085441
H	-1.693831	5.022978	-5.381433
H	-2.151998	-2.117271	-2.367010
H	-0.575252	-1.747834	-3.034022
H	-1.924920	-0.645031	-3.314865
H	1.324512	-1.776429	3.770856
H	0.809896	-0.163398	3.463035
H	1.431894	-5.761154	2.070413

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	1.352004
N1	C17	1.373339
N1	N4	1.340934
N2	C13	1.314328
N2	C17	1.327853
N3	C15	1.346765
N3	H44	1.002287
N3	H43	1.006655
N4	C20	1.319306
N5	C20	1.337262
N5	C17	1.322288
C6	C8	1.527973
C6	C7	1.526362
C6	H22	1.094994
C6	H21	1.094020
C7	H24	1.093586
C7	H23	1.093277
C7	C9	1.531715
C8	H26	1.094176
C8	C10	1.523710
C8	H25	1.094748
C9	H27	1.090198
C9	H28	1.097484
C9	C11	1.502741
C10	H30	1.095181
C10	H29	1.095694
C10	C12	1.522951
C11	C15	1.383450
C11	C13	1.419907
C12	C14	1.523261
C12	H31	1.095320
C12	H32	1.095506
C13	C16	1.508135
C14	H33	1.094141
C14	C18	1.521627
C14	H34	1.094025
C16	H36	1.095169
C16	C19	1.518488
C16	H35	1.094954
C18	H38	1.091105
C18	H37	1.091130
C18	H39	1.089965
C19	H41	1.088177
C19	H42	1.090124
C19	H40	1.087892
C20	H45	1.079488

Total SCF energy

	Value	Units
Total Energy	-860.51274075	Eh
Nuclear Repulsion	1565.38890490	Eh
Electronic Energy	-2425.90164565	Eh
One Electron Energy	-4272.41326674	Eh
Two Electron Energy	1846.51162109	Eh
Potential Energy	-1717.11206518	Eh
Kinetic Energy	856.59932443	Eh
Virial Ratio	2.00456855
Dispersion correction	-0.019473131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38208	8.39172	0.00964
y	44.93700	-42.76972	2.16727
z	-19.88756	20.99874	1.11118
μ [Debye]			6.19066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51274075	Eh
Final Single Point Energy	-860.53221388
Nuclear Repulsion	1565.3889049	Eh
Dispersion correction	-0.019473131	Eh

Report data

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