ametoctradin_CONF1351_gas

Title:	ametoctradin_CONF1351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423675
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_CONF1351_gas
N	-0.630103	-2.531293	0.956526
N	1.029939	-3.151318	-0.596041
N	-0.864489	-0.477006	1.940603
N	-1.697799	-3.056905	1.576002
N	-0.718532	-4.586666	0.226386
C	1.296280	2.867316	-0.420614
C	0.776463	1.439970	-0.524710
C	0.687242	3.821448	-1.445284
C	1.478651	0.475582	0.433980
C	-0.832105	3.969568	-1.387787
C	0.941483	-0.925768	0.352718
C	-1.356198	4.480741	-0.050615
C	1.493183	-1.922220	-0.489112
C	-2.867457	4.697620	-0.015231
C	-0.182344	-1.264010	1.089760
C	2.722160	-1.638401	-1.309220
C	-0.035144	-3.457908	0.133103
C	-3.360243	5.803258	-0.939697
C	3.996155	-1.963930	-0.531126
C	-1.689430	-4.285031	1.094355
H	2.382502	2.861461	-0.554781
H	1.129606	3.245361	0.593260
H	-0.302395	1.415333	-0.338910
H	0.901289	1.075875	-1.549437
H	1.143359	4.808143	-1.319907
H	0.969377	3.486470	-2.448061
H	1.396461	0.850450	1.460826
H	2.550952	0.481397	0.231572
H	-1.132613	4.653713	-2.185361
H	-1.314777	3.015701	-1.624587
H	-0.849660	5.418857	0.203371
H	-1.087807	3.774828	0.741934
H	-3.164044	4.934994	1.009752
H	-3.373708	3.759946	-0.264915
H	2.742206	-0.601688	-1.650493
H	2.674194	-2.265046	-2.199477
H	-3.191777	5.567910	-1.990558
H	-4.430043	5.971614	-0.815818
H	-2.853469	6.746832	-0.728860
H	3.995283	-3.008283	-0.221815
H	4.091493	-1.351489	0.366574
H	4.880607	-1.794949	-1.145113
H	-1.718253	-0.833906	2.336024
H	-0.718170	0.513803	1.939904
H	-2.439385	-4.998911	1.399908

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	1.350646
N1	N4	1.341638
N1	C17	1.374997
N2	C13	1.317843
N2	C17	1.326669
N3	C15	1.344853
N3	H44	1.001555
N3	H43	1.006304
N4	C20	1.319222
N5	C20	1.336786
N5	C17	1.322806
C6	C7	1.522617
C6	H22	1.094824
C6	H21	1.094492
C6	C8	1.526841
C7	C9	1.530424
C7	H24	1.094629
C7	H23	1.095017
C8	H26	1.094245
C8	H25	1.094225
C8	C10	1.527632
C9	H27	1.096218
C9	H28	1.091253
C9	C11	1.502975
C10	H29	1.092924
C10	C12	1.524467
C10	H30	1.094947
C11	C15	1.385866
C11	C13	1.416322
C12	H32	1.094751
C12	H31	1.095970
C12	C14	1.527152
C13	C16	1.504498
C14	H33	1.093115
C14	C18	1.523125
C14	H34	1.094470
C16	C19	1.527895
C16	H35	1.091624
C16	H36	1.089744
C18	H39	1.091606
C18	H37	1.089990
C18	H38	1.090028
C19	H41	1.090889
C19	H40	1.089196
C19	H42	1.089858
C20	H45	1.079546

Total SCF energy

	Value	Units
Total Energy	-860.51135047	Eh
Nuclear Repulsion	1560.15172979	Eh
Electronic Energy	-2420.66308026	Eh
One Electron Energy	-4261.73327663	Eh
Two Electron Energy	1841.07019636	Eh
Potential Energy	-1717.10841744	Eh
Kinetic Energy	856.59706697	Eh
Virial Ratio	2.00456957
Dispersion correction	-0.019280787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22633	-2.14164	0.08470
y	44.69477	-42.21843	2.47633
z	-8.23327	8.74795	0.51468
μ [Debye]			6.43246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51135047	Eh
Final Single Point Energy	-860.53063125
Nuclear Repulsion	1560.15172979	Eh
Dispersion correction	-0.019280787	Eh

Report data

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