ametoctradin_CONF761_gas

Title:	ametoctradin_CONF761_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423545
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_CONF761_gas
N	-0.397544	-2.218070	-0.576082
N	0.112800	-1.429934	1.582835
N	0.791610	-1.787876	-2.485781
N	-1.315139	-2.971055	-1.200333
N	-1.775982	-2.807476	1.008940
C	1.793928	2.287068	-0.980263
C	2.335119	1.087787	-1.758838
C	0.321621	2.210396	-0.587809
C	2.668414	-0.160776	-0.927115
C	-0.159525	3.470041	0.123899
C	1.493507	-0.883452	-0.325995
C	-1.584843	3.373499	0.659871
C	1.160694	-0.838416	1.054260
C	-2.656218	3.216236	-0.413209
C	0.667854	-1.620840	-1.155846
C	2.034958	-0.065575	2.010088
C	-0.673443	-2.119872	0.764636
C	-4.063416	3.191425	0.166756
C	1.525228	-0.030952	3.440289
C	-2.108065	-3.287602	-0.194465
H	1.934259	3.181454	-1.595444
H	2.409979	2.450949	-0.088879
H	1.629365	0.834767	-2.556013
H	3.257118	1.391033	-2.262493
H	-0.272845	2.036945	-1.490066
H	0.136449	1.349769	0.058020
H	3.374037	0.120141	-0.144803
H	3.234733	-0.855715	-1.560188
H	0.515287	3.682103	0.959605
H	-0.078049	4.328728	-0.551816
H	-1.803722	4.270447	1.247624
H	-1.649129	2.533756	1.360540
H	-2.487066	2.296705	-0.979634
H	-2.570146	4.036311	-1.133507
H	2.150174	0.956701	1.637486
H	3.042511	-0.494377	1.986831
H	-4.283905	4.110709	0.712124
H	-4.817363	3.082659	-0.613119
H	-4.188407	2.360200	0.862434
H	0.540151	0.428058	3.501001
H	2.209366	0.546525	4.062160
H	1.440793	-1.030463	3.861449
H	0.194508	-2.464610	-2.931802
H	1.653981	-1.550284	-2.937931
H	-2.978052	-3.906298	-0.355394

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	1.341140
N1	C17	1.372329
N1	C15	1.351992
N2	C17	1.328022
N2	C13	1.314293
N3	H44	1.002284
N3	C15	1.346085
N3	H43	1.006695
N4	C20	1.319357
N5	C17	1.322148
N5	C20	1.337529
C6	C8	1.525643
C6	H22	1.095875
C6	H21	1.094562
C6	C7	1.528837
C7	H24	1.093485
C7	H23	1.094347
C7	C9	1.536801
C8	H25	1.094323
C8	H26	1.091816
C8	C10	1.524708
C9	H27	1.090335
C9	C11	1.504664
C9	H28	1.097469
C10	H30	1.095706
C10	C12	1.525817
C10	H29	1.094873
C11	C13	1.420527
C11	C15	1.383509
C12	H32	1.095554
C12	H31	1.094476
C12	C14	1.524492
C13	C16	1.508386
C14	C18	1.522229
C14	H34	1.094879
C14	H33	1.093155
C16	C19	1.518716
C16	H36	1.095251
C16	H35	1.094146
C18	H39	1.091112
C18	H37	1.091387
C18	H38	1.090170
C19	H42	1.087900
C19	H40	1.088464
C19	H41	1.090068
C20	H45	1.079611

Total SCF energy

	Value	Units
Total Energy	-860.50916763	Eh
Nuclear Repulsion	1637.74969751	Eh
Electronic Energy	-2498.25886514	Eh
One Electron Energy	-4417.44228447	Eh
Two Electron Energy	1919.18341934	Eh
Potential Energy	-1717.10874973	Eh
Kinetic Energy	856.59958210	Eh
Virial Ratio	2.00456408
Dispersion correction	-0.021188847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46059	-0.88165	1.57894
y	31.98257	-31.34881	0.63377
z	0.95758	-2.55045	-1.59287
μ [Debye]			5.92405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50916763	Eh
Final Single Point Energy	-860.53035648
Nuclear Repulsion	1637.74969751	Eh
Dispersion correction	-0.021188847	Eh

Report data

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