ametoctradin_CONF1332_gas

Title:	ametoctradin_CONF1332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423677
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_CONF1332_gas
N	-0.873741	-2.146222	0.742869
N	1.077657	-2.980879	-0.280306
N	-1.281467	0.036785	1.299251
N	-2.061880	-2.581888	1.186209
N	-0.852025	-4.287323	0.322187
C	1.520054	2.961293	-1.027509
C	0.959795	1.543218	-0.964890
C	1.125301	3.867111	0.139654
C	1.393701	0.755118	0.274827
C	-0.376289	3.971942	0.394198
C	0.843577	-0.643082	0.294773
C	-1.169668	4.543351	-0.774859
C	1.546185	-1.753478	-0.241648
C	-2.666693	4.673142	-0.506236
C	-0.427461	-0.870751	0.792474
C	2.928508	-1.547119	-0.807290
C	-0.136804	-3.180175	0.218409
C	-3.377520	3.338425	-0.319078
C	3.524588	-2.769759	-1.482211
C	-1.980829	-3.867997	0.904074
H	1.204853	3.417698	-1.969293
H	2.612212	2.913379	-1.076775
H	-0.132990	1.562809	-1.019600
H	1.281360	0.995988	-1.855018
H	1.616574	3.523275	1.054721
H	1.526100	4.868014	-0.045991
H	1.095531	1.288829	1.184085
H	2.483947	0.731556	0.325239
H	-0.773054	2.985358	0.656068
H	-0.542123	4.597958	1.276627
H	-1.026812	3.922346	-1.664952
H	-0.762118	5.527457	-1.026334
H	-3.127240	5.204932	-1.342545
H	-2.827850	5.302852	0.374081
H	3.588280	-1.215414	0.002070
H	2.902419	-0.712511	-1.514334
H	-3.209517	2.678012	-1.171981
H	-3.037035	2.810972	0.572779
H	-4.454219	3.475453	-0.217084
H	4.514811	-2.531649	-1.870661
H	2.906423	-3.108970	-2.311396
H	3.620107	-3.603418	-0.790098
H	-2.124522	-0.296951	1.735768
H	-0.965619	0.962782	1.516035
H	-2.797221	-4.533993	1.139196

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	1.373752
N1	C15	1.352203
N1	N4	1.340906
N2	C17	1.327912
N2	C13	1.314354
N3	H44	1.002111
N3	H43	1.006314
N3	C15	1.345277
N4	C20	1.319184
N5	C17	1.322153
N5	C20	1.337395
C6	C7	1.526024
C6	H22	1.094318
C6	H21	1.092984
C6	C8	1.529250
C7	C9	1.531755
C7	H24	1.093249
C7	H23	1.094329
C8	H26	1.094034
C8	H25	1.094038
C8	C10	1.526615
C9	H27	1.095675
C9	C11	1.502663
C9	H28	1.091665
C10	H29	1.095147
C10	H30	1.094567
C10	C12	1.524025
C11	C13	1.419290
C11	C15	1.383863
C12	H32	1.094441
C12	H31	1.094678
C12	C14	1.526463
C13	C16	1.507764
C14	C18	1.523736
C14	H33	1.092848
C14	H34	1.094287
C16	C19	1.518446
C16	H36	1.094149
C16	H35	1.095624
C18	H39	1.090165
C18	H38	1.090663
C18	H37	1.091702
C19	H42	1.087719
C19	H40	1.090014
C19	H41	1.088458
C20	H45	1.079504

Total SCF energy

	Value	Units
Total Energy	-860.51045038	Eh
Nuclear Repulsion	1597.47114314	Eh
Electronic Energy	-2457.98159352	Eh
One Electron Energy	-4336.42359509	Eh
Two Electron Energy	1878.44200157	Eh
Potential Energy	-1717.10497926	Eh
Kinetic Energy	856.59452887	Eh
Virial Ratio	2.00457150
Dispersion correction	-0.020850894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99362	-3.87467	0.11895
y	37.67307	-35.14385	2.52922
z	-7.55883	7.94650	0.38768
μ [Debye]			6.51087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51045038	Eh
Final Single Point Energy	-860.53130128
Nuclear Repulsion	1597.47114314	Eh
Dispersion correction	-0.020850894	Eh

Report data

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