ametoctradin_CONF299_water

Title:	ametoctradin_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/240186
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF299_water
N	-0.042128	-2.460867	1.752025
N	0.147852	-2.489032	-0.594332
N	0.964749	-0.949255	3.158069
N	-0.649703	-3.150094	2.731846
N	-1.141384	-4.030206	0.705055
C	0.349264	2.084659	0.090818
C	1.349642	1.689020	1.167458
C	-0.455676	3.322603	0.467503
C	2.136043	0.410513	0.851793
C	-1.564117	3.668128	-0.521915
C	1.276283	-0.821093	0.743902
C	-1.072455	4.029454	-1.918178
C	0.934647	-1.428881	-0.484747
C	-2.197334	4.472810	-2.845263
C	0.764300	-1.380738	1.909469
C	1.497313	-0.874214	-1.766022
C	-0.338470	-2.990754	0.531701
C	-1.710854	4.824924	-4.242377
C	1.067539	-1.587558	-3.034313
C	-1.283103	-4.062641	2.033250
H	-0.341772	1.255226	-0.095977
H	0.883968	2.255746	-0.848170
H	2.066503	2.502185	1.311958
H	0.825068	1.577648	2.120859
H	-0.901696	3.164958	1.454640
H	0.218334	4.179502	0.572925
H	2.898147	0.261303	1.623706
H	2.696348	0.557231	-0.071048
H	-2.260544	2.825369	-0.590708
H	-2.143424	4.507063	-0.123524
H	-0.555709	3.175983	-2.368017
H	-0.327855	4.830122	-1.844115
H	-2.706938	5.336378	-2.407234
H	-2.947847	3.678969	-2.908790
H	2.588912	-0.886954	-1.694631
H	1.230210	0.183035	-1.836736
H	-2.531158	5.148063	-4.884537
H	-0.977927	5.633423	-4.213504
H	-1.234776	3.968642	-4.723607
H	1.366807	-2.634523	-3.038576
H	1.535651	-1.107784	-3.893649
H	-0.010640	-1.546328	-3.182127
H	0.694418	-1.534265	3.932532
H	1.682268	-0.266061	3.335732
H	-1.889643	-4.803155	2.532022

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	C17	1.363008
N1	C15	1.357127
N1	N4	1.343216
N2	C17	1.325211
N2	C13	1.324755
N3	C15	1.336173
N3	H43	1.007526
N3	H44	1.006554
N4	C20	1.312240
N5	C20	1.336128
N5	C17	1.324833
C6	C8	1.523918
C6	C7	1.521986
C6	H21	1.095620
C6	H22	1.094019
C7	C9	1.533835
C7	H24	1.093872
C7	H23	1.093621
C8	C10	1.525443
C8	H26	1.095299
C8	H25	1.094635
C9	C11	1.505882
C9	H27	1.094950
C9	H28	1.089543
C10	C12	1.523758
C10	H29	1.095439
C10	H30	1.094588
C11	C13	1.412692
C11	C15	1.390639
C12	C14	1.523615
C12	H32	1.095894
C12	H31	1.094438
C13	C16	1.505295
C14	C18	1.520715
C14	H34	1.094298
C14	H33	1.094219
C16	C19	1.517276
C16	H35	1.094005
C16	H36	1.092758
C18	H38	1.091644
C18	H39	1.091536
C18	H37	1.090728
C19	H41	1.089849
C19	H42	1.089045
C19	H40	1.088906
C20	H45	1.079363

Solvation input


CPCM Dielectric	-0.03526715Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-860.53507373	Eh
Nuclear Repulsion	1574.13977949	Eh
Electronic Energy	-2434.67485321	Eh
One Electron Energy	-4290.12226947	Eh
Two Electron Energy	1855.44741626	Eh
Potential Energy	-1717.15918647	Eh
Kinetic Energy	856.62411275	Eh
Virial Ratio	2.00456555
Dispersion correction	-0.019071527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03664	2.14204	2.10540
y	39.93546	-37.29909	2.63637
z	-20.64339	22.25943	1.61604
μ [Debye]			9.50875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53507373	Eh
CPCM Dielectric	-0.03526715	Eh
Nuclear Repulsion	1574.13977949	Eh
Dispersion correction	-0.019071527	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License