ametoctradin_CONF72_gas

Title:	ametoctradin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423549
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_CONF72_gas
N	-0.549851	-1.781642	1.521834
N	-0.059343	-1.735088	-0.780331
N	0.657624	-0.761945	3.179843
N	-1.460643	-2.291865	2.363610
N	-1.941529	-2.849570	0.224028
C	1.801680	2.602618	0.405015
C	2.256907	1.695412	1.547623
C	0.350150	2.431394	-0.029969
C	2.546073	0.233543	1.168758
C	-0.027087	3.340262	-1.193776
C	1.348741	-0.618203	0.839450
C	-1.457991	3.145285	-1.688473
C	0.999338	-1.016029	-0.479163
C	-1.706412	1.805523	-2.373698
C	0.523755	-1.035921	1.868867
C	1.868212	-0.600340	-1.639626
C	-0.838049	-2.121351	0.223607
C	-3.134918	1.661812	-2.878170
C	1.344472	-1.019403	-3.001961
C	-2.261043	-2.916573	1.521000
H	2.465342	2.459534	-0.455419
H	1.948348	3.642395	0.713660
H	3.180003	2.105942	1.965844
H	1.518004	1.738919	2.353886
H	0.157899	1.394059	-0.301522
H	-0.306975	2.638273	0.821750
H	3.098503	-0.233006	1.994195
H	3.251607	0.223124	0.337402
H	0.115160	4.383457	-0.894475
H	0.665691	3.170839	-2.026175
H	-1.704562	3.948003	-2.390106
H	-2.151935	3.259337	-0.848642
H	-1.485284	0.978246	-1.694355
H	-1.009722	1.698983	-3.211683
H	2.872033	-1.011311	-1.487541
H	1.996590	0.485969	-1.615535
H	-3.384855	2.445969	-3.594943
H	-3.288705	0.701493	-3.369686
H	-3.850886	1.727510	-2.057497
H	0.366381	-0.585594	-3.202783
H	1.239850	-2.099550	-3.077774
H	2.031398	-0.686017	-3.779826
H	0.059294	-1.249410	3.826074
H	1.520678	-0.387516	3.525197
H	-3.127565	-3.450511	1.880674

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	1.341065
N1	C17	1.372535
N1	C15	1.352465
N2	C17	1.327958
N2	C13	1.314745
N3	C15	1.345972
N3	H44	1.002162
N3	H43	1.006596
N4	C20	1.319429
N5	C20	1.337428
N5	C17	1.322109
C6	C8	1.524949
C6	H22	1.094490
C6	H21	1.096023
C6	C7	1.528335
C7	C9	1.537601
C7	H24	1.094500
C7	H23	1.093412
C8	C10	1.524072
C8	H26	1.095462
C8	H25	1.089388
C9	H27	1.097357
C9	H28	1.090431
C9	C11	1.505828
C10	C12	1.526508
C10	H29	1.094564
C10	H30	1.096145
C11	C13	1.420946
C11	C15	1.383759
C12	H32	1.095391
C12	C14	1.525191
C12	H31	1.094277
C13	C16	1.508116
C14	C18	1.521767
C14	H34	1.094964
C14	H33	1.093065
C16	H35	1.095301
C16	C19	1.518510
C16	H36	1.094134
C18	H37	1.091391
C18	H39	1.091069
C18	H38	1.089702
C19	H42	1.089994
C19	H40	1.088661
C19	H41	1.087847
C20	H45	1.079498

Total SCF energy

	Value	Units
Total Energy	-860.50932676	Eh
Nuclear Repulsion	1658.88563593	Eh
Electronic Energy	-2519.39496269	Eh
One Electron Energy	-4459.76068802	Eh
Two Electron Energy	1940.36572534	Eh
Potential Energy	-1717.10770982	Eh
Kinetic Energy	856.59838306	Eh
Virial Ratio	2.00456567
Dispersion correction	-0.022698102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54956	-3.95128	1.59829
y	26.69271	-25.62162	1.07109
z	-16.02751	17.32021	1.29270
μ [Debye]			5.89173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50932676	Eh
Final Single Point Energy	-860.53202486
Nuclear Repulsion	1658.88563593	Eh
Dispersion correction	-0.022698102	Eh

Report data

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