ametoctradin_CONF1022_gas

Title:	ametoctradin_CONF1022_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423694
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_CONF1022_gas
N	-0.733464	-2.673038	0.731837
N	1.605725	-2.949009	0.789347
N	-1.866166	-0.923975	-0.216132
N	-1.846953	-3.293816	1.150539
N	-0.002259	-4.457208	1.755415
C	0.789966	2.754875	-1.023984
C	0.677823	1.471114	-0.211638
C	0.851942	4.024980	-0.180103
C	0.704537	0.221092	-1.093618
C	-0.359615	4.266028	0.719565
C	0.573381	-1.063230	-0.324167
C	-1.704821	4.312331	-0.000290
C	1.687232	-1.826756	0.103860
C	-1.814749	5.403977	-1.057915
C	-0.685923	-1.517397	0.033862
C	3.085657	-1.405462	-0.256003
C	0.388580	-3.378336	1.097354
C	-3.207435	5.495300	-1.665118
C	3.509441	-1.974276	-1.609488
C	-1.335036	-4.350362	1.752370
H	-0.046898	2.813718	-1.728910
H	1.690101	2.704712	-1.644857
H	1.498333	1.416975	0.510793
H	-0.239887	1.474396	0.383952
H	1.748302	3.990343	0.446404
H	0.991986	4.881952	-0.844575
H	1.624069	0.214149	-1.680720
H	-0.089737	0.293152	-1.847234
H	-0.399239	3.497680	1.496771
H	-0.211676	5.210698	1.251623
H	-2.491700	4.460794	0.745748
H	-1.920852	3.341330	-0.460485
H	-1.085760	5.229701	-1.854364
H	-1.546142	6.366438	-0.611246
H	3.751254	-1.785465	0.518487
H	3.184469	-0.318308	-0.255750
H	-3.957669	5.716550	-0.904309
H	-3.265240	6.278764	-2.420872
H	-3.494212	4.556926	-2.143223
H	4.537721	-1.697682	-1.841561
H	2.876341	-1.611720	-2.420529
H	3.447144	-3.061747	-1.601090
H	-2.707988	-1.436047	-0.011099
H	-1.918343	-0.159033	-0.861029
H	-1.978992	-5.083102	2.214875

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	N4	1.341840
N1	C15	1.350902
N1	C17	1.374784
N2	C13	1.317569
N2	C17	1.326888
N3	H44	1.001874
N3	C15	1.344478
N3	H43	1.006440
N4	C20	1.319299
N5	C17	1.322787
N5	C20	1.337056
C6	H22	1.094643
C6	H21	1.095776
C6	C8	1.526153
C6	C7	1.523327
C7	H23	1.094566
C7	C9	1.530084
C7	H24	1.094043
C8	H26	1.093406
C8	H25	1.094154
C8	C10	1.528194
C9	H28	1.097270
C9	H27	1.090998
C9	C11	1.502910
C10	H30	1.094245
C10	C12	1.526406
C10	H29	1.093608
C11	C13	1.416631
C11	C15	1.385749
C12	H31	1.094437
C12	C14	1.523924
C12	H32	1.096035
C13	C16	1.504188
C14	C18	1.522041
C14	H33	1.093676
C14	H34	1.094529
C16	H36	1.091635
C16	H35	1.089613
C16	C19	1.528092
C18	H37	1.091161
C18	H38	1.090102
C18	H39	1.091500
C19	H42	1.089286
C19	H40	1.089827
C19	H41	1.090894
C20	H45	1.079582

Total SCF energy

	Value	Units
Total Energy	-860.51166981	Eh
Nuclear Repulsion	1562.52647372	Eh
Electronic Energy	-2423.03814354	Eh
One Electron Energy	-4266.51138973	Eh
Two Electron Energy	1843.47324619	Eh
Potential Energy	-1717.10763304	Eh
Kinetic Energy	856.59596323	Eh
Virial Ratio	2.00457124
Dispersion correction	-0.019503893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13875	-0.78060	-0.64185
y	44.56891	-42.47562	2.09329
z	-14.46454	13.21185	-1.25269
μ [Debye]			6.41171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51166981	Eh
Final Single Point Energy	-860.53117371
Nuclear Repulsion	1562.52647372	Eh
Dispersion correction	-0.019503893	Eh

Report data

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