ametoctradin_CONF58_gas

Title:	ametoctradin_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423572
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_CONF58_gas
N	0.550550	-3.046922	1.851496
N	1.134437	-3.063490	-0.431521
N	-0.506319	-1.349397	2.965747
N	0.652029	-3.827654	2.937962
N	1.554131	-4.846127	1.129593
C	-0.123697	2.725177	0.691919
C	0.430831	1.311439	0.841370
C	-0.382781	3.138889	-0.752432
C	-0.564012	0.210013	0.462436
C	-0.848624	4.583120	-0.887476
C	0.011833	-1.173443	0.581908
C	-1.069860	5.006827	-2.333437
C	0.611901	-1.856109	-0.504629
C	-1.523467	6.453924	-2.478313
C	0.004698	-1.811838	1.811317
C	0.648875	-1.232400	-1.873466
C	1.101760	-3.661975	0.752144
C	-1.731104	6.865734	-3.928559
C	-0.608140	-1.564740	-2.676039
C	1.258802	-4.884743	2.432945
H	0.586178	3.428847	1.136665
H	-1.047223	2.824775	1.273299
H	1.330519	1.204823	0.227882
H	0.764965	1.158043	1.872340
H	0.535449	2.999072	-1.333669
H	-1.130134	2.481919	-1.208530
H	-0.923928	0.369895	-0.553807
H	-1.463054	0.299729	1.083430
H	-1.775580	4.721591	-0.320635
H	-0.111252	5.247110	-0.423625
H	-1.810730	4.346656	-2.797530
H	-0.143260	4.860489	-2.899071
H	-0.784802	7.113149	-2.012479
H	-2.452018	6.600999	-1.918563
H	1.521338	-1.631849	-2.390040
H	0.781610	-0.150332	-1.812981
H	-0.810865	6.758734	-4.505126
H	-2.491761	6.249012	-4.410019
H	-2.050965	7.904687	-4.009624
H	-0.554218	-1.134264	-3.675804
H	-1.510553	-1.182144	-2.196915
H	-0.719170	-2.643475	-2.778906
H	-0.351266	-1.886296	3.802697
H	-0.762299	-0.385660	3.056187
H	1.498933	-5.730372	3.059767

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	1.350926
N1	N4	1.341734
N1	C17	1.375026
N2	C13	1.317633
N2	C17	1.326769
N3	H44	1.001246
N3	C15	1.344507
N3	H43	1.006373
N4	C20	1.319338
N5	C17	1.322620
N5	C20	1.336951
C6	C8	1.524609
C6	H21	1.094017
C6	C7	1.525940
C6	H22	1.095821
C7	H24	1.094566
C7	H23	1.094154
C7	C9	1.531810
C8	H25	1.095688
C8	H26	1.094610
C8	C10	1.523499
C9	H27	1.089886
C9	H28	1.096339
C9	C11	1.503270
C10	C12	1.522917
C10	H29	1.095322
C10	H30	1.095335
C11	C15	1.385296
C11	C13	1.416572
C12	H31	1.095489
C12	C14	1.523430
C12	H32	1.095420
C13	C16	1.504691
C14	C18	1.521813
C14	H34	1.094147
C14	H33	1.094169
C16	H36	1.091855
C16	H35	1.089771
C16	C19	1.527959
C18	H37	1.091200
C18	H39	1.090094
C18	H38	1.091214
C19	H42	1.089302
C19	H40	1.089838
C19	H41	1.091004
C20	H45	1.079656

Total SCF energy

	Value	Units
Total Energy	-860.51357706	Eh
Nuclear Repulsion	1527.79639882	Eh
Electronic Energy	-2388.30997588	Eh
One Electron Energy	-4197.11666247	Eh
Two Electron Energy	1808.80668659	Eh
Potential Energy	-1717.11074003	Eh
Kinetic Energy	856.59716297	Eh
Virial Ratio	2.00457206
Dispersion correction	-0.018524794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.99768	12.04041	-0.95727
y	50.60080	-48.33451	2.26628
z	-22.22708	22.87186	0.64478
μ [Debye]			6.46444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51357706	Eh
Final Single Point Energy	-860.53210186
Nuclear Repulsion	1527.79639882	Eh
Dispersion correction	-0.018524794	Eh

Report data

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