ametoctradin_CONF611_gas

Title:	ametoctradin_CONF611_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423565
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_CONF611_gas
N	-0.494449	-2.348287	0.798193
N	1.405814	-3.010847	-0.423513
N	-0.777358	-0.364307	1.902585
N	-1.701123	-2.818759	1.146988
N	-0.577070	-4.335516	-0.099763
C	0.319429	2.041248	-0.287885
C	1.750954	1.555690	-0.107665
C	0.193739	3.097925	-1.378857
C	1.927800	0.475269	0.964532
C	-1.232101	3.575388	-1.636525
C	1.273591	-0.842896	0.647863
C	-1.872722	4.303912	-0.461211
C	1.926516	-1.842090	-0.124672
C	-3.247041	4.873884	-0.789035
C	0.006405	-1.133683	1.123444
C	3.323642	-1.589146	-0.633232
C	0.187839	-3.266103	0.039715
C	-3.881335	5.603868	0.385526
C	3.878958	-2.685777	-1.525730
C	-1.682614	-4.009050	0.578716
H	-0.040833	2.452956	0.662651
H	-0.333013	1.197530	-0.535276
H	2.122396	1.180390	-1.065613
H	2.387753	2.407689	0.149584
H	0.823752	3.957564	-1.125758
H	0.603349	2.688844	-2.307380
H	1.563358	0.857211	1.924552
H	2.995364	0.315775	1.127054
H	-1.225381	4.242675	-2.503415
H	-1.856057	2.721997	-1.922328
H	-1.212983	5.115691	-0.134313
H	-1.965322	3.629793	0.396484
H	-3.906206	4.064701	-1.117667
H	-3.162214	5.554927	-1.641107
H	3.984284	-1.448818	0.229596
H	3.346269	-0.634180	-1.165629
H	-4.010099	4.939734	1.241987
H	-3.263815	6.442100	0.712279
H	-4.863607	6.000621	0.128623
H	3.923480	-3.640802	-1.006866
H	4.886565	-2.424148	-1.849442
H	3.263090	-2.829387	-2.411506
H	-1.717689	-0.681370	2.072092
H	-0.598680	0.619274	1.967128
H	-2.528611	-4.673555	0.669021

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	1.341292
N1	C15	1.353479
N1	C17	1.372294
N2	C13	1.313937
N2	C17	1.327855
N3	H44	1.001760
N3	H43	1.006719
N3	C15	1.346583
N4	C20	1.319116
N5	C20	1.337588
N5	C17	1.322189
C6	H21	1.096727
C6	C7	1.522337
C6	C8	1.524003
C6	H22	1.094871
C7	H24	1.094346
C7	C9	1.532381
C7	H23	1.093839
C8	H26	1.094204
C8	H25	1.095424
C8	C10	1.525576
C9	H27	1.095598
C9	H28	1.091579
C9	C11	1.505267
C10	H30	1.095117
C10	C12	1.523977
C10	H29	1.093991
C11	C13	1.421798
C11	C15	1.384375
C12	H32	1.094830
C12	H31	1.095948
C12	C14	1.523512
C13	C16	1.508169
C14	H34	1.094094
C14	H33	1.094200
C14	C18	1.521446
C16	H36	1.093581
C16	C19	1.519055
C16	H35	1.095724
C18	H38	1.091206
C18	H39	1.090078
C18	H37	1.091412
C19	H41	1.090189
C19	H40	1.087784
C19	H42	1.088355
C20	H45	1.079552

Total SCF energy

	Value	Units
Total Energy	-860.51278355	Eh
Nuclear Repulsion	1563.89054742	Eh
Electronic Energy	-2424.40333097	Eh
One Electron Energy	-4269.32907949	Eh
Two Electron Energy	1844.92574852	Eh
Potential Energy	-1717.11287450	Eh
Kinetic Energy	856.60009095	Eh
Virial Ratio	2.00456770
Dispersion correction	-0.018869703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06222	1.15243	0.09022
y	40.74798	-38.39324	2.35474
z	-7.06603	7.65767	0.59164
μ [Debye]			6.17556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51278355	Eh
Final Single Point Energy	-860.53165326
Nuclear Repulsion	1563.89054742	Eh
Dispersion correction	-0.018869703	Eh

Report data

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