ametoctradin_CONF608_gas

Title:	ametoctradin_CONF608_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423566
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_CONF608_gas
N	-0.361757	-2.877677	1.301573
N	1.431418	-3.448264	-0.112651
N	-1.453726	-0.866839	1.353064
N	-1.116570	-3.422496	2.267739
N	0.445186	-4.891172	1.542389
C	0.742895	2.624985	-0.312498
C	0.892274	1.196513	0.201660
C	-0.697457	3.120750	-0.379400
C	0.313232	0.136688	-0.742935
C	-0.805320	4.590278	-0.767433
C	0.394382	-1.262491	-0.197714
C	-2.245202	5.083238	-0.845831
C	1.333640	-2.236216	-0.622718
C	-2.381325	6.581244	-1.102904
C	-0.491039	-1.629185	0.805100
C	2.340479	-1.936810	-1.700645
C	0.585271	-3.768404	0.856826
C	-1.820213	7.035284	-2.443922
C	3.603153	-1.288454	-1.137318
C	-0.578364	-4.623744	2.359543
H	1.205372	2.710153	-1.301780
H	1.313175	3.291118	0.341578
H	1.950253	0.976098	0.360321
H	0.428478	1.117269	1.189602
H	-1.272864	2.523867	-1.094736
H	-1.174966	2.971641	0.596792
H	0.832510	0.201109	-1.699418
H	-0.729439	0.376697	-0.983293
H	-0.253719	5.196478	-0.040344
H	-0.303536	4.741655	-1.727925
H	-2.755280	4.839334	0.091638
H	-2.776353	4.531227	-1.629176
H	-1.889481	7.132011	-0.295456
H	-3.438762	6.852519	-1.048270
H	1.913634	-1.307450	-2.483127
H	2.602195	-2.886431	-2.166259
H	-2.285217	6.493659	-3.269838
H	-2.000649	8.097913	-2.606839
H	-0.743576	6.877620	-2.512889
H	3.398199	-0.316221	-0.688892
H	4.343709	-1.140289	-1.923110
H	4.048858	-1.922406	-0.371613
H	-2.104625	-1.305913	1.982841
H	-1.719937	-0.004426	0.917116
H	-0.960181	-5.342330	3.069020

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	1.374066
N1	N4	1.341658
N1	C15	1.349789
N2	C13	1.318632
N2	C17	1.326024
N3	H44	1.002335
N3	H43	1.006516
N3	C15	1.344694
N4	C20	1.319504
N5	C17	1.322962
N5	C20	1.336755
C6	H21	1.095362
C6	H22	1.093969
C6	C7	1.525518
C6	C8	1.524753
C7	H24	1.094265
C7	H23	1.092280
C7	C9	1.533225
C8	H26	1.096904
C8	H25	1.095020
C8	C10	1.523718
C9	H27	1.090257
C9	C11	1.503846
C9	H28	1.096603
C10	C12	1.523947
C10	H29	1.095628
C10	H30	1.094188
C11	C13	1.418088
C11	C15	1.387109
C12	H32	1.095658
C12	H31	1.094768
C12	C14	1.525988
C13	C16	1.505090
C14	H34	1.093045
C14	C18	1.522934
C14	H33	1.094179
C16	H36	1.089528
C16	H35	1.091132
C16	C19	1.527105
C18	H38	1.090082
C18	H39	1.090303
C18	H37	1.091661
C19	H40	1.090105
C19	H41	1.089883
C19	H42	1.089427
C20	H45	1.079587

Total SCF energy

	Value	Units
Total Energy	-860.51132973	Eh
Nuclear Repulsion	1534.17663579	Eh
Electronic Energy	-2394.68796552	Eh
One Electron Energy	-4209.78958520	Eh
Two Electron Energy	1815.10161968	Eh
Potential Energy	-1717.11173479	Eh
Kinetic Energy	856.60040506	Eh
Virial Ratio	2.00456563
Dispersion correction	-0.018922370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98196	1.13568	-0.84628
y	51.10294	-48.69939	2.40354
z	-16.11427	15.68114	-0.43313
μ [Debye]			6.56985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51132973	Eh
Final Single Point Energy	-860.5302521
Nuclear Repulsion	1534.17663579	Eh
Dispersion correction	-0.018922370	Eh

Report data

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