ametoctradin_CONF689_gas

Title:	ametoctradin_CONF689_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423557
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_CONF689_gas
N	-0.706862	-1.406082	1.278299
N	0.127880	-1.621995	-0.912132
N	0.393405	-0.470873	3.052876
N	-1.815732	-1.678439	1.982722
N	-2.053516	-2.323001	-0.173463
C	1.926222	2.494390	0.217802
C	2.407032	1.745530	1.463075
C	0.414466	2.453078	0.000985
C	2.622489	0.232029	1.274290
C	-0.008646	2.858952	-1.404779
C	1.412985	-0.549208	0.833692
C	-1.513236	2.767923	-1.647531
C	1.220578	-1.022386	-0.491580
C	-2.084094	1.361763	-1.481388
C	0.399639	-0.786398	1.747330
C	2.315100	-0.857038	-1.516940
C	-0.848722	-1.796189	-0.030179
C	-3.537428	1.251312	-1.916677
C	1.969839	-1.385625	-2.897793
C	-2.577109	-2.223657	1.053458
H	2.437364	2.092746	-0.663003
H	2.245203	3.538244	0.282486
H	3.361054	2.164205	1.793553
H	1.704875	1.938185	2.281799
H	0.044811	1.449300	0.202338
H	-0.072407	3.103734	0.735790
H	3.012009	-0.186651	2.209925
H	3.431779	0.091095	0.557846
H	0.334572	3.877481	-1.612565
H	0.504117	2.214249	-2.127921
H	-1.725795	3.119872	-2.661892
H	-2.038318	3.456756	-0.976511
H	-2.007391	1.047562	-0.436910
H	-1.478550	0.649635	-2.050409
H	3.217192	-1.354753	-1.145901
H	2.581226	0.200749	-1.588942
H	-3.908263	0.236189	-1.776231
H	-4.177991	1.923691	-1.342846
H	-3.657326	1.505578	-2.971141
H	1.746923	-2.450252	-2.876871
H	2.808585	-1.224037	-3.574982
H	1.096982	-0.882515	-3.309904
H	-0.453312	-0.612005	3.577542
H	1.109068	0.112470	3.439899
H	-3.572361	-2.567178	1.291832

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	1.372743
N1	N4	1.341634
N1	C15	1.352162
N2	C17	1.327379
N2	C13	1.315441
N3	H44	1.001124
N3	C15	1.343148
N3	H43	1.006043
N4	C20	1.319276
N5	C17	1.322721
N5	C20	1.337667
C6	H22	1.093419
C6	H21	1.094715
C6	C8	1.527784
C6	C7	1.530580
C7	C9	1.540372
C7	H24	1.095650
C7	H23	1.093006
C8	C10	1.523132
C8	H26	1.095599
C8	H25	1.088466
C9	C11	1.505775
C9	H28	1.090002
C9	H27	1.096554
C10	H29	1.094703
C10	C12	1.526763
C10	H30	1.096131
C11	C15	1.384870
C11	C13	1.420304
C12	H31	1.094522
C12	C14	1.526685
C12	H32	1.095660
C13	C16	1.508868
C14	C18	1.521136
C14	H33	1.093407
C14	H34	1.094347
C16	H35	1.095062
C16	C19	1.518343
C16	H36	1.093124
C18	H39	1.091293
C18	H38	1.091649
C18	H37	1.089825
C19	H41	1.090042
C19	H42	1.088501
C19	H40	1.087915
C20	H45	1.079516

Total SCF energy

	Value	Units
Total Energy	-860.50728032	Eh
Nuclear Repulsion	1693.63853651	Eh
Electronic Energy	-2554.14581684	Eh
One Electron Energy	-4529.30405745	Eh
Two Electron Energy	1975.15824061	Eh
Potential Energy	-1717.10119759	Eh
Kinetic Energy	856.59391727	Eh
Virial Ratio	2.00456852
Dispersion correction	-0.024479604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17894	-4.75012	1.42883
y	22.19411	-21.03316	1.16094
z	-12.16347	13.55533	1.39186
μ [Debye]			5.86633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50728032	Eh
Final Single Point Energy	-860.53175993
Nuclear Repulsion	1693.63853651	Eh
Dispersion correction	-0.024479604	Eh

Report data

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