ametoctradin_CONF5_gas

Title:	ametoctradin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423582
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_CONF5_gas
N	-0.813808	-1.210228	0.965741
N	0.354999	-1.774470	-0.996562
N	0.002426	0.015419	2.720181
N	-2.023048	-1.377422	1.521882
N	-1.936254	-2.344668	-0.521865
C	2.221806	2.637591	-0.017755
C	2.307492	1.898704	1.318823
C	1.037115	2.306452	-0.924867
C	2.530304	0.377636	1.259974
C	-0.339104	2.460106	-0.287157
C	1.373867	-0.442062	0.747983
C	-1.444513	1.861566	-1.148558
C	1.384232	-1.126087	-0.497947
C	-2.811679	1.862712	-0.477998
C	0.222302	-0.532243	1.509153
C	2.639898	-1.135198	-1.334454
C	-0.756964	-1.799640	-0.271258
C	-3.881849	1.195555	-1.330038
C	2.523589	-1.904891	-2.638164
C	-2.642713	-2.060430	0.577656
H	3.149656	2.470637	-0.575009
H	2.203967	3.708964	0.204799
H	3.148980	2.322425	1.874353
H	1.422680	2.128414	1.917040
H	1.095110	2.950605	-1.807691
H	1.132983	1.290031	-1.309805
H	2.800419	0.034597	2.266896
H	3.419891	0.180214	0.662055
H	-0.362013	1.973062	0.690827
H	-0.544213	3.518586	-0.093753
H	-1.176004	0.831189	-1.405523
H	-1.501471	2.396523	-2.102821
H	-3.107028	2.890935	-0.247234
H	-2.740912	1.343968	0.483246
H	3.455091	-1.550390	-0.732772
H	2.936819	-0.102370	-1.543750
H	-4.852192	1.201561	-0.832909
H	-4.000545	1.703038	-2.288973
H	-3.622912	0.156058	-1.539094
H	3.471246	-1.865071	-3.175391
H	1.749506	-1.489366	-3.280172
H	2.272610	-2.949526	-2.465663
H	-0.840765	-0.244100	3.205309
H	0.781265	0.326520	3.269411
H	-3.670205	-2.365417	0.705889

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	1.352215
N1	N4	1.341457
N1	C17	1.371424
N2	C13	1.314663
N2	C17	1.327841
N3	C15	1.347170
N3	H43	1.006812
N3	H44	1.002511
N4	C20	1.319866
N5	C17	1.323096
N5	C20	1.337469
C6	H22	1.094390
C6	H21	1.095131
C6	C8	1.528397
C6	C7	1.529620
C7	C9	1.538427
C7	H24	1.092485
C7	H23	1.093734
C8	H26	1.091091
C8	H25	1.094383
C8	C10	1.524553
C9	H27	1.097511
C9	C11	1.507112
C9	H28	1.089884
C10	H30	1.095379
C10	H29	1.092790
C10	C12	1.523874
C11	C13	1.421386
C11	C15	1.383334
C12	C14	1.522759
C12	H32	1.095464
C12	H31	1.095356
C13	C16	1.508815
C14	C18	1.521951
C14	H33	1.094407
C14	H34	1.094574
C16	H35	1.094964
C16	C19	1.518425
C16	H36	1.094852
C18	H38	1.091414
C18	H37	1.090293
C18	H39	1.091470
C19	H40	1.090070
C19	H41	1.088136
C19	H42	1.088122
C20	H45	1.079445

Total SCF energy

	Value	Units
Total Energy	-860.50832230	Eh
Nuclear Repulsion	1713.10823296	Eh
Electronic Energy	-2573.61655526	Eh
One Electron Energy	-4568.21471859	Eh
Two Electron Energy	1994.59816334	Eh
Potential Energy	-1717.10424427	Eh
Kinetic Energy	856.59592197	Eh
Virial Ratio	2.00456738
Dispersion correction	-0.025729532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42377	-5.08147	1.34230
y	19.99830	-18.90253	1.09578
z	-7.70729	9.24073	1.53344
μ [Debye]			5.88136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5083223	Eh
Final Single Point Energy	-860.53405183
Nuclear Repulsion	1713.10823296	Eh
Dispersion correction	-0.025729532	Eh

Report data

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