ametoctradin_CONF1429_gas

Title:	ametoctradin_CONF1429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423671
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_CONF1429_gas
N	-0.816041	-2.851930	0.499264
N	1.509195	-3.164624	0.699538
N	-1.883061	-0.860057	0.132485
N	-1.951748	-3.565017	0.538611
N	-0.150462	-4.904337	0.827963
C	0.591580	2.385067	-1.672747
C	0.493142	0.885965	-1.410548
C	-0.546742	3.202836	-1.071711
C	0.702905	0.498678	0.057928
C	-0.465582	4.680254	-1.436879
C	0.551981	-0.975367	0.313629
C	-1.658514	5.507670	-0.965100
C	1.636610	-1.863662	0.527431
C	-1.886238	5.526387	0.545017
C	-0.724561	-1.517806	0.315366
C	3.057272	-1.366613	0.559198
C	0.279377	-3.661642	0.678617
C	-0.714919	6.089179	1.338039
C	3.656653	-1.209402	-0.836781
C	-1.478277	-4.781046	0.735212
H	0.607909	2.549041	-2.754185
H	1.549991	2.762151	-1.299315
H	-0.475465	0.519762	-1.764783
H	1.238034	0.362420	-2.014057
H	-1.504151	2.797496	-1.421580
H	-0.549338	3.097024	0.017517
H	0.009531	1.057477	0.697765
H	1.691888	0.836338	0.370203
H	0.464615	5.100239	-1.041973
H	-0.389513	4.771572	-2.524690
H	-2.563328	5.134585	-1.455230
H	-1.531302	6.536816	-1.314773
H	-2.120117	4.519468	0.902368
H	-2.777967	6.123631	0.751642
H	3.637147	-2.100837	1.116930
H	3.130712	-0.423847	1.105050
H	-0.454990	7.093268	0.998295
H	-0.951826	6.153641	2.400067
H	0.179035	5.471309	1.243749
H	3.146359	-0.443460	-1.420249
H	3.594924	-2.146777	-1.388551
H	4.707552	-0.927373	-0.773373
H	-2.742016	-1.360659	0.288605
H	-1.902628	0.141497	0.168744
H	-2.148406	-5.623326	0.817112

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	1.349842
N1	N4	1.341593
N1	C17	1.373951
N2	C13	1.318468
N2	C17	1.326619
N3	H43	1.006369
N3	H44	1.002401
N3	C15	1.344694
N4	C20	1.319679
N5	C17	1.323388
N5	C20	1.336748
C6	H21	1.093921
C6	C7	1.525039
C6	H22	1.095534
C6	C8	1.525047
C7	H24	1.092331
C7	C9	1.533106
C7	H23	1.094434
C8	C10	1.524040
C8	H25	1.096969
C8	H26	1.094359
C9	H28	1.090696
C9	H27	1.096547
C9	C11	1.503652
C10	H30	1.094284
C10	C12	1.526525
C10	H29	1.094351
C11	C13	1.418168
C11	C15	1.387012
C12	H32	1.094347
C12	C14	1.527305
C12	H31	1.094581
C13	C16	1.505439
C14	H34	1.092966
C14	C18	1.522369
C14	H33	1.093748
C16	H36	1.091859
C16	H35	1.089222
C16	C19	1.527328
C18	H37	1.091414
C18	H38	1.090038
C18	H39	1.090783
C19	H41	1.089464
C19	H42	1.089931
C19	H40	1.089726
C20	H45	1.079452

Total SCF energy

	Value	Units
Total Energy	-860.51026347	Eh
Nuclear Repulsion	1556.10736438	Eh
Electronic Energy	-2416.61762785	Eh
One Electron Energy	-4253.60721348	Eh
Two Electron Energy	1836.98958563	Eh
Potential Energy	-1717.10868428	Eh
Kinetic Energy	856.59842080	Eh
Virial Ratio	2.00456672
Dispersion correction	-0.019587250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61293	-4.22890	-0.61598
y	48.83676	-46.35181	2.48495
z	-7.89685	7.54663	-0.35022
μ [Debye]			6.56800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51026347	Eh
Final Single Point Energy	-860.52985072
Nuclear Repulsion	1556.10736438	Eh
Dispersion correction	-0.019587250	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License