ametoctradin_CONF1007_gas

Title:	ametoctradin_CONF1007_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244332
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1007_gas
N	-0.468112	-2.795753	1.185822
N	1.153843	-3.339401	-0.434417
N	-1.045419	-0.689381	1.866236
N	-1.353287	-3.402583	1.991241
N	-0.207739	-4.921317	0.765260
C	0.216317	2.583141	-1.125888
C	-0.003394	1.085921	-0.935936
C	-0.028055	3.410698	0.131123
C	0.973024	0.423818	0.040577
C	0.134417	4.915747	-0.073687
C	0.715802	-1.047282	0.208319
C	-0.812906	5.548115	-1.090578
C	1.381253	-2.045969	-0.543024
C	-2.291364	5.360272	-0.770826
C	-0.263142	-1.463703	1.096945
C	2.465001	-1.671974	-1.516670
C	0.228657	-3.715841	0.439118
C	-3.199712	6.122771	-1.724483
C	3.828622	-1.592028	-0.831652
C	-1.142117	-4.669131	1.687760
H	-0.448702	2.925204	-1.923325
H	1.234857	2.763102	-1.487545
H	-1.031725	0.907489	-0.604486
H	0.082862	0.581080	-1.901956
H	-1.030089	3.192915	0.517474
H	0.667974	3.103310	0.917099
H	0.930949	0.920054	1.016096
H	1.995436	0.594660	-0.300593
H	-0.000588	5.415522	0.890409
H	1.166234	5.121321	-0.375017
H	-0.606423	5.161275	-2.093736
H	-0.594088	6.619398	-1.142065
H	-2.483790	5.685024	0.257045
H	-2.549777	4.297516	-0.803940
H	2.238930	-0.728235	-2.016783
H	2.493319	-2.441743	-2.287417
H	-3.002257	7.195440	-1.686299
H	-3.050310	5.799276	-2.756128
H	-4.252214	5.972907	-1.482619
H	4.077618	-2.546029	-0.368449
H	3.848374	-0.829140	-0.052015
H	4.611203	-1.352775	-1.551448
H	-1.651332	-1.131480	2.536648
H	-0.885186	0.297134	1.931631
H	-1.707446	-5.450782	2.172565

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	1.374633
N1	C15	1.350655
N1	N4	1.341819
N2	C17	1.326929
N2	C13	1.317755
N3	C15	1.342885
N3	H43	1.005999
N3	H44	1.001580
N4	C20	1.319408
N5	C20	1.337036
N5	C17	1.322869
C6	C7	1.525130
C6	C8	1.524679
C6	H22	1.095721
C6	H21	1.093235
C7	C9	1.531454
C7	H23	1.095062
C7	H24	1.093389
C8	C10	1.527585
C8	H25	1.095796
C8	H26	1.093939
C9	C11	1.502809
C9	H27	1.095289
C9	H28	1.091288
C10	C12	1.526885
C10	H30	1.094398
C10	H29	1.094295
C11	C13	1.415880
C11	C15	1.386144
C12	C14	1.524259
C12	H31	1.094809
C12	H32	1.094614
C13	C16	1.504117
C14	C18	1.521829
C14	H33	1.094993
C14	H34	1.094223
C16	C19	1.528104
C16	H35	1.091725
C16	H36	1.089678
C18	H38	1.091449
C18	H37	1.091359
C18	H39	1.090283
C19	H41	1.090973
C19	H42	1.089854
C19	H40	1.089346
C20	H45	1.079635

Total SCF energy

	Value	Units
Total Energy	-860.51127531	Eh
Nuclear Repulsion	1547.67342736	Eh
Electronic Energy	-2408.18470267	Eh
One Electron Energy	-4236.80788253	Eh
Two Electron Energy	1828.62317986	Eh
Potential Energy	-1717.10860563	Eh
Kinetic Energy	856.59733032	Eh
Virial Ratio	2.00456918
Dispersion correction	-0.019279626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07370	-0.22025	-0.14655
y	48.82214	-46.27312	2.54902
z	-11.99278	12.38337	0.39059
μ [Debye]			6.56529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51127531	Eh
Nuclear Repulsion	1547.67342736	Eh
Dispersion correction	-0.019279626	Eh

Report data

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