ametoctradin_CONF300_gas

Title:	ametoctradin_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423609
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_CONF300_gas
N	-0.272258	-3.220937	1.290721
N	1.871252	-3.222890	0.316984
N	-1.973882	-1.766378	0.810100
N	-0.985862	-3.910208	2.193840
N	1.106650	-4.752730	2.010200
C	-0.707979	2.103464	-1.133714
C	-0.287894	0.902236	-0.296508
C	-0.772391	3.397911	-0.333112
C	-0.238706	-0.395016	-1.110653
C	-1.174931	4.606665	-1.169122
C	0.188972	-1.601478	-0.319856
C	-1.259093	5.891273	-0.352563
C	1.475212	-2.194304	-0.406549
C	-1.705881	7.115708	-1.147626
C	-0.711699	-2.167384	0.569780
C	2.523245	-1.656918	-1.343035
C	0.997297	-3.733850	1.173652
C	-0.713499	7.560514	-2.213721
C	3.309914	-0.503746	-0.722189
C	-0.099900	-4.806916	2.583526
H	-1.685813	1.910433	-1.589467
H	-0.009273	2.226073	-1.968435
H	0.697180	1.085628	0.140622
H	-0.967351	0.789968	0.553737
H	-1.478397	3.276773	0.495603
H	0.202021	3.586111	0.129863
H	0.430306	-0.249478	-1.958933
H	-1.221344	-0.571530	-1.567631
H	-0.459899	4.727289	-1.988686
H	-2.145157	4.416208	-1.641523
H	-0.285221	6.094470	0.106140
H	-1.954008	5.734753	0.478393
H	-1.874337	7.942824	-0.453262
H	-2.676249	6.912873	-1.611190
H	2.085910	-1.343596	-2.292627
H	3.204790	-2.477451	-1.564429
H	-1.053601	8.467000	-2.714756
H	0.263394	7.774909	-1.776477
H	-0.569025	6.802145	-2.983803
H	4.103981	-0.174573	-1.392287
H	3.769349	-0.816105	0.214871
H	2.676540	0.358317	-0.512596
H	-2.554506	-2.362929	1.376428
H	-2.425811	-1.142522	0.168690
H	-0.356679	-5.541808	3.331461

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	1.374247
N1	N4	1.341622
N1	C15	1.350125
N2	C17	1.326182
N2	C13	1.318460
N3	H43	1.006839
N3	C15	1.345981
N3	H44	1.002419
N4	C20	1.319420
N5	C17	1.322833
N5	C20	1.336937
C6	C8	1.523386
C6	H21	1.095961
C6	H22	1.095437
C6	C7	1.523264
C7	H23	1.093200
C7	C9	1.532356
C7	H24	1.094158
C8	H25	1.095394
C8	C10	1.523823
C8	H26	1.095100
C9	H27	1.090109
C9	C11	1.504599
C9	H28	1.097982
C10	H30	1.095799
C10	C12	1.524490
C10	H29	1.094306
C11	C13	1.418933
C11	C15	1.386690
C12	C14	1.526757
C12	H32	1.094483
C12	H31	1.095502
C13	C16	1.504714
C14	H33	1.092996
C14	C18	1.522903
C14	H34	1.094371
C16	C19	1.527777
C16	H35	1.091402
C16	H36	1.089400
C18	H39	1.090423
C18	H37	1.090148
C18	H38	1.091544
C19	H42	1.090066
C19	H40	1.089921
C19	H41	1.089371
C20	H45	1.079541

Total SCF energy

	Value	Units
Total Energy	-860.51245611	Eh
Nuclear Repulsion	1518.26347024	Eh
Electronic Energy	-2378.77592634	Eh
One Electron Energy	-4178.06368004	Eh
Two Electron Energy	1799.28775370	Eh
Potential Energy	-1717.10429987	Eh
Kinetic Energy	856.59184376	Eh
Virial Ratio	2.00457699
Dispersion correction	-0.018336470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19070	2.73952	-1.45118
y	54.13042	-52.31775	1.81267
z	-17.70996	16.76567	-0.94428
μ [Debye]			6.37144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51245611	Eh
Final Single Point Energy	-860.53079258
Nuclear Repulsion	1518.26347024	Eh
Dispersion correction	-0.018336470	Eh

Report data

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