ametoctradin_CONF348_gas

Title:	ametoctradin_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423606
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_CONF348_gas
N	-0.073951	-2.506178	1.649345
N	0.555819	-2.652667	-0.614174
N	0.591106	-0.895644	3.135556
N	-0.829082	-3.157936	2.546013
N	-0.928657	-4.168272	0.523765
C	0.510224	1.954390	-0.188544
C	1.287190	1.654742	1.085726
C	-0.398428	3.169062	-0.052346
C	2.153312	0.390356	1.008248
C	-1.186624	3.474413	-1.319333
C	1.366331	-0.877751	0.815785
C	-2.113166	4.674814	-1.163769
C	1.280254	-1.572876	-0.420638
C	-2.969310	4.974409	-2.391126
C	0.656195	-1.393409	1.886412
C	2.066438	-1.081374	-1.610827
C	-0.130253	-3.118691	0.422757
C	-2.170503	5.388125	-3.620116
C	1.885726	-1.908950	-2.871316
C	-1.310802	-4.137487	1.804882
H	-0.094241	1.084397	-0.463905
H	1.210779	2.115967	-1.015279
H	1.933277	2.504958	1.324950
H	0.580222	1.570309	1.916945
H	-1.094966	3.005881	0.777172
H	0.198621	4.044862	0.224434
H	2.762187	0.317166	1.917648
H	2.881329	0.505511	0.204793
H	-0.486201	3.641884	-2.143233
H	-1.777186	2.595344	-1.599804
H	-1.519872	5.560884	-0.911948
H	-2.771361	4.501553	-0.306666
H	-3.675553	5.770281	-2.141032
H	-3.579020	4.097446	-2.629166
H	3.127201	-1.053140	-1.340250
H	1.793832	-0.041103	-1.810300
H	-2.829347	5.650448	-4.448144
H	-1.546117	6.258501	-3.409758
H	-1.515108	4.590604	-3.970996
H	0.846366	-1.925711	-3.193066
H	2.192238	-2.941957	-2.720635
H	2.486265	-1.488185	-3.678000
H	0.146839	-1.458346	3.842277
H	1.260947	-0.211712	3.432356
H	-1.980140	-4.869567	2.230824

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	1.341277
N1	C17	1.372174
N1	C15	1.351876
N2	C13	1.314614
N2	C17	1.327817
N3	H43	1.006708
N3	H44	1.002268
N3	C15	1.346242
N4	C20	1.319413
N5	C20	1.337252
N5	C17	1.322600
C6	H22	1.095616
C6	C7	1.522245
C6	C8	1.523032
C6	H21	1.094573
C7	C9	1.534549
C7	H23	1.094314
C7	H24	1.094467
C8	C10	1.523072
C8	H25	1.095396
C8	H26	1.095491
C9	H27	1.096856
C9	H28	1.090325
C9	C11	1.504818
C10	H29	1.094281
C10	H30	1.095532
C10	C12	1.524350
C11	C15	1.384355
C11	C13	1.421038
C12	C14	1.526154
C12	H31	1.095688
C12	H32	1.094470
C13	C16	1.508711
C14	H33	1.093041
C14	C18	1.523046
C14	H34	1.094291
C16	H35	1.095092
C16	C19	1.518674
C16	H36	1.093740
C18	H38	1.091633
C18	H39	1.090275
C18	H37	1.090192
C19	H40	1.088151
C19	H42	1.090151
C19	H41	1.088006
C20	H45	1.079528

Total SCF energy

	Value	Units
Total Energy	-860.51246650	Eh
Nuclear Repulsion	1558.99700057	Eh
Electronic Energy	-2419.50946707	Eh
One Electron Energy	-4259.82362616	Eh
Two Electron Energy	1840.31415909	Eh
Potential Energy	-1717.11288367	Eh
Kinetic Energy	856.60041717	Eh
Virial Ratio	2.00456695
Dispersion correction	-0.018780543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36977	2.36691	0.99714
y	41.38772	-39.54929	1.83842
z	-18.80234	19.90039	1.09805
μ [Debye]			6.00413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5124665	Eh
Final Single Point Energy	-860.53124704
Nuclear Repulsion	1558.99700057	Eh
Dispersion correction	-0.018780543	Eh

Report data

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