ametoctradin_CONF1786_gas

Title:	ametoctradin_CONF1786_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423637
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_CONF1786_gas
N	-0.106727	-2.610067	1.751071
N	-0.252631	-2.577498	-0.600264
N	0.773809	-0.959735	3.073878
N	-0.435359	-3.398333	2.784929
N	-1.058391	-4.341720	0.825179
C	1.089765	3.098902	0.801147
C	0.422901	1.727059	0.780953
C	0.108726	4.270455	0.677705
C	1.427256	0.582509	0.638612
C	-0.095071	4.777124	-0.749346
C	0.779489	-0.772580	0.635000
C	-0.607165	3.747402	-1.748947
C	0.358065	-1.414461	-0.559186
C	-0.843920	4.334629	-3.134776
C	0.512556	-1.410776	1.832865
C	0.616959	-0.746421	-1.886363
C	-0.482633	-3.181457	0.559780
C	-1.331162	3.301087	-4.139377
C	0.038776	-1.478687	-3.084693
C	-0.997189	-4.414710	2.159126
H	1.831095	3.159587	-0.004036
H	1.661942	3.191019	1.729097
H	-0.163022	1.593222	1.695573
H	-0.298916	1.664691	-0.036152
H	-0.856638	3.986530	1.110077
H	0.465444	5.108594	1.280917
H	2.177005	0.650440	1.436412
H	2.001414	0.724037	-0.278919
H	-0.791095	5.621487	-0.723293
H	0.852946	5.185285	-1.116626
H	-1.537451	3.302217	-1.378768
H	0.108805	2.922850	-1.838292
H	0.083207	4.789512	-3.496678
H	-1.570035	5.150021	-3.064439
H	1.699044	-0.632330	-2.013088
H	0.223894	0.274943	-1.853427
H	-2.275478	2.855133	-3.823464
H	-1.488581	3.741630	-5.123945
H	-0.610251	2.489537	-4.254719
H	-1.041601	-1.583388	-3.005446
H	0.452739	-2.480113	-3.180561
H	0.261802	-0.926743	-3.997982
H	0.654909	-1.599327	3.841884
H	1.385864	-0.176785	3.201334
H	-1.386474	-5.254097	2.715218

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	1.340979
N1	C17	1.373669
N1	C15	1.352221
N2	C17	1.327919
N2	C13	1.314265
N3	H44	1.001932
N3	C15	1.346033
N3	H43	1.006503
N4	C20	1.319206
N5	C20	1.337344
N5	C17	1.322174
C6	C7	1.525473
C6	H22	1.094058
C6	H21	1.096163
C6	C8	1.533040
C7	C9	1.529374
C7	H24	1.092049
C7	H23	1.094417
C8	H26	1.092515
C8	C10	1.527979
C8	H25	1.095211
C9	H28	1.091582
C9	H27	1.096915
C9	C11	1.501959
C10	C12	1.523735
C10	H29	1.094567
C10	H30	1.095548
C11	C13	1.419750
C11	C15	1.383267
C12	H31	1.095744
C12	C14	1.523618
C12	H32	1.095665
C13	C16	1.508212
C14	H33	1.094283
C14	C18	1.521459
C14	H34	1.094100
C16	H35	1.095438
C16	H36	1.094883
C16	C19	1.518718
C18	H39	1.091618
C18	H38	1.090061
C18	H37	1.091059
C19	H40	1.088328
C19	H41	1.087847
C19	H42	1.090174
C20	H45	1.079515

Total SCF energy

	Value	Units
Total Energy	-860.51002716	Eh
Nuclear Repulsion	1576.25391067	Eh
Electronic Energy	-2436.76393783	Eh
One Electron Energy	-4294.20493270	Eh
Two Electron Energy	1857.44099488	Eh
Potential Energy	-1717.10856153	Eh
Kinetic Energy	856.59853437	Eh
Virial Ratio	2.00456631
Dispersion correction	-0.019670712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83025	-0.72420	1.10605
y	41.08147	-39.03892	2.04255
z	-20.82430	21.64628	0.82197
μ [Debye]			6.26285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51002716	Eh
Final Single Point Energy	-860.52969787
Nuclear Repulsion	1576.25391067	Eh
Dispersion correction	-0.019670712	Eh

Report data

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