ametoctradin_CONF2362_gas

Title:	ametoctradin_CONF2362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423618
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_CONF2362_gas
N	-0.627989	-1.850702	1.376719
N	0.251100	-2.188298	-0.777531
N	0.214384	-0.452046	2.973428
N	-1.644941	-2.270436	2.145634
N	-1.693715	-3.283429	0.121794
C	1.507013	2.256541	-0.431364
C	1.769322	1.833675	1.009695
C	0.661351	3.519177	-0.570185
C	2.303959	0.399511	1.129534
C	-0.771275	3.383451	-0.051213
C	1.271759	-0.638370	0.773962
C	-1.553466	2.199980	-0.620428
C	1.180870	-1.303273	-0.475731
C	-1.654325	2.158862	-2.143357
C	0.308140	-0.944078	1.727129
C	2.181927	-1.059845	-1.578995
C	-0.656690	-2.461826	0.147139
C	-2.342146	3.375814	-2.746592
C	1.529085	-0.908357	-2.947676
C	-2.238389	-3.123271	1.332212
H	1.014545	1.441651	-0.967851
H	2.465729	2.406564	-0.937071
H	2.479468	2.527765	1.469010
H	0.845520	1.921239	1.589803
H	1.150364	4.349566	-0.051220
H	0.637874	3.805673	-1.625392
H	2.662609	0.222121	2.149458
H	3.193395	0.288266	0.509683
H	-0.766402	3.301437	1.039607
H	-1.304837	4.314496	-0.261274
H	-2.564076	2.219589	-0.200881
H	-1.111191	1.261813	-0.269673
H	-2.202029	1.257215	-2.427817
H	-0.659228	2.046189	-2.584877
H	2.867849	-1.912590	-1.595922
H	2.794423	-0.184486	-1.372066
H	-1.773831	4.292307	-2.581093
H	-2.468202	3.264907	-3.823710
H	-3.333458	3.523500	-2.313866
H	2.288499	-0.764078	-3.715891
H	0.862273	-0.044916	-2.971939
H	0.941792	-1.787306	-3.201121
H	-0.586481	-0.704547	3.527919
H	0.767781	0.332409	3.257424
H	-3.121356	-3.657913	1.648608

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	1.349478
N1	N4	1.342236
N1	C17	1.373377
N2	C17	1.324355
N2	C13	1.318645
N3	C15	1.343185
N3	H43	1.006281
N3	H44	1.001135
N4	C20	1.319532
N5	C20	1.336949
N5	C17	1.323289
C6	H21	1.092881
C6	H22	1.094250
C6	C8	1.525996
C6	C7	1.524557
C7	C9	1.535260
C7	H24	1.094350
C7	H23	1.094093
C8	H25	1.094534
C8	H26	1.093660
C8	C10	1.529762
C9	H27	1.095601
C9	C11	1.506342
C9	H28	1.089811
C10	C12	1.528539
C10	H29	1.093910
C10	H30	1.093462
C11	C15	1.389441
C11	C13	1.418481
C12	H31	1.094412
C12	C14	1.526819
C12	H32	1.094894
C13	C16	1.509491
C14	H34	1.094465
C14	C18	1.522486
C14	H33	1.092641
C16	H36	1.088221
C16	C19	1.523955
C16	H35	1.094509
C18	H37	1.091023
C18	H39	1.091679
C18	H38	1.090126
C19	H40	1.089807
C19	H41	1.091218
C19	H42	1.087060
C20	H45	1.079620

Total SCF energy

	Value	Units
Total Energy	-860.50744656	Eh
Nuclear Repulsion	1664.69614979	Eh
Electronic Energy	-2525.20359635	Eh
One Electron Energy	-4471.15367426	Eh
Two Electron Energy	1945.95007791	Eh
Potential Energy	-1717.09989723	Eh
Kinetic Energy	856.59245067	Eh
Virial Ratio	2.00457043
Dispersion correction	-0.023334231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91091	-3.84360	1.06731
y	31.78178	-30.05407	1.72771
z	-14.75409	15.90376	1.14967
μ [Debye]			5.93164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50744656	Eh
Final Single Point Energy	-860.53078079
Nuclear Repulsion	1664.69614979	Eh
Dispersion correction	-0.023334231	Eh

Report data

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