ametoctradin_CONF377_gas

Title:	ametoctradin_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423600
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_CONF377_gas
N	0.255819	-3.055691	1.814886
N	0.437223	-3.236806	-0.526852
N	0.064939	-1.114433	3.013167
N	0.199272	-3.842222	2.900315
N	0.384342	-5.083277	1.017072
C	-1.258188	2.470400	0.313467
C	-1.175919	0.953984	0.456346
C	-0.789761	2.990569	-1.040961
C	0.256184	0.412997	0.490172
C	-0.951722	4.497110	-1.193168
C	0.316137	-1.085922	0.579568
C	-0.517526	5.003370	-2.563589
C	0.408074	-1.920100	-0.562114
C	-0.736795	6.497976	-2.779557
C	0.218478	-1.705295	1.814875
C	0.528542	-1.320914	-1.936892
C	0.368166	-3.807075	0.669434
C	0.116244	7.384883	-1.882339
C	1.988359	-1.060732	-2.305033
C	0.282760	-5.038129	2.349431
H	-0.678631	2.949177	1.111006
H	-2.294829	2.782517	0.470594
H	-1.696726	0.641009	1.365724
H	-1.715814	0.478878	-0.368563
H	0.260676	2.730093	-1.205785
H	-1.352809	2.483100	-1.832303
H	0.794950	0.869702	1.329721
H	0.804646	0.749602	-0.389420
H	-1.999716	4.768774	-1.023897
H	-0.379666	4.998826	-0.406613
H	-1.065501	4.450191	-3.332751
H	0.540527	4.765953	-2.720590
H	-1.794916	6.733554	-2.629502
H	-0.523005	6.738009	-3.824205
H	-0.051746	-0.399936	-2.020930
H	0.100674	-2.032268	-2.642870
H	-0.035813	8.439939	-2.110584
H	-0.118100	7.247021	-0.826372
H	1.178585	7.171029	-2.013868
H	2.067736	-0.661070	-3.315902
H	2.561400	-1.986058	-2.261959
H	2.458758	-0.346734	-1.627462
H	0.145011	-1.687514	3.836735
H	0.206337	-0.126947	3.106814
H	0.266443	-5.926648	2.962421

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	1.350912
N1	N4	1.341635
N1	C17	1.374504
N2	C13	1.317501
N2	C17	1.327055
N3	H43	1.006528
N3	C15	1.344840
N3	H44	1.001944
N4	C20	1.319332
N5	C20	1.336988
N5	C17	1.322802
C6	C7	1.525352
C6	H22	1.093952
C6	H21	1.095985
C6	C8	1.524623
C7	H23	1.093692
C7	H24	1.094389
C7	C9	1.531251
C8	H26	1.095797
C8	C10	1.522847
C8	H25	1.094729
C9	C11	1.502779
C9	H27	1.097128
C9	H28	1.089860
C10	H30	1.094365
C10	H29	1.095785
C10	C12	1.524099
C11	C13	1.416949
C11	C15	1.385332
C12	H31	1.094483
C12	C14	1.525965
C12	H32	1.095670
C13	C16	1.504510
C14	C18	1.522918
C14	H34	1.092983
C14	H33	1.094364
C16	C19	1.527838
C16	H35	1.091786
C16	H36	1.089725
C18	H38	1.090408
C18	H37	1.090119
C18	H39	1.091605
C19	H42	1.090950
C19	H40	1.089902
C19	H41	1.089247
C20	H45	1.079578

Total SCF energy

	Value	Units
Total Energy	-860.51255359	Eh
Nuclear Repulsion	1534.09575464	Eh
Electronic Energy	-2394.60830822	Eh
One Electron Energy	-4209.74375219	Eh
Two Electron Energy	1815.13544397	Eh
Potential Energy	-1717.11472459	Eh
Kinetic Energy	856.60217100	Eh
Virial Ratio	2.00456499
Dispersion correction	-0.018821516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60356	2.56960	-0.03396
y	52.37877	-49.95483	2.42393
z	-19.35722	20.02414	0.66692
μ [Debye]			6.39068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51255359	Eh
Final Single Point Energy	-860.5313751
Nuclear Repulsion	1534.09575464	Eh
Dispersion correction	-0.018821516	Eh

Report data

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