ametoctradin_CONF551_gas

Title:	ametoctradin_CONF551_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423574
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_CONF551_gas
N	-0.053209	-2.620254	1.755952
N	-0.861039	-2.176413	-0.410731
N	1.459396	-1.359344	2.919371
N	-0.193421	-3.527515	2.734351
N	-1.508269	-4.042040	0.965567
C	-0.126653	2.360779	0.866070
C	1.076950	1.661826	1.490069
C	0.225273	3.231261	-0.335508
C	1.634936	0.495339	0.660468
C	-1.000519	3.847155	-0.997618
C	0.759205	-0.729695	0.661802
C	-0.677944	4.793157	-2.152060
C	-0.080252	-1.114249	-0.413905
C	0.089871	4.168525	-3.315584
C	0.756308	-1.539986	1.788125
C	-0.092584	-0.334755	-1.699797
C	-0.847993	-2.932222	0.679110
C	-0.623503	2.994308	-3.971028
C	1.034833	-0.765221	-2.636225
C	-1.076823	-4.345245	2.194121
H	-0.603362	2.988068	1.624339
H	-0.880399	1.617499	0.586449
H	1.873653	2.396157	1.646342
H	0.801702	1.297448	2.483600
H	0.907052	4.027017	-0.015384
H	0.783388	2.646007	-1.073274
H	2.630302	0.232234	1.037999
H	1.821865	0.825185	-0.361199
H	-1.664945	3.047890	-1.341280
H	-1.572595	4.398531	-0.245084
H	-0.103991	5.641548	-1.766306
H	-1.613969	5.213252	-2.532730
H	1.083173	3.853978	-2.983489
H	0.265268	4.943232	-4.066498
H	-0.030726	0.737225	-1.511484
H	-1.052031	-0.517652	-2.182763
H	-0.072955	2.633699	-4.840258
H	-0.738004	2.150345	-3.289316
H	-1.622415	3.275811	-4.309129
H	2.018422	-0.594542	-2.196762
H	0.989002	-0.210347	-3.573347
H	0.954882	-1.826428	-2.868919
H	1.451953	-2.095567	3.605533
H	2.196524	-0.681964	2.953084
H	-1.422267	-5.213635	2.734440

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	1.350308
N1	C17	1.374261
N1	N4	1.341658
N2	C13	1.318268
N2	C17	1.326337
N3	H44	1.001668
N3	C15	1.344129
N3	H43	1.006428
N4	C20	1.319443
N5	C20	1.336946
N5	C17	1.322769
C6	H21	1.093487
C6	H22	1.094891
C6	C8	1.524920
C6	C7	1.525310
C7	H23	1.094714
C7	H24	1.093452
C7	C9	1.536320
C8	H25	1.095687
C8	H26	1.094675
C8	C10	1.523247
C9	C11	1.505860
C9	H27	1.096589
C9	H28	1.089745
C10	H30	1.094346
C10	H29	1.094710
C10	C12	1.526994
C11	C15	1.387510
C11	C13	1.417644
C12	H31	1.094530
C12	H32	1.094318
C12	C14	1.527578
C13	C16	1.503756
C14	H34	1.093072
C14	H33	1.093561
C14	C18	1.522266
C16	H36	1.089608
C16	H35	1.090151
C16	C19	1.527504
C18	H37	1.090276
C18	H39	1.091504
C18	H38	1.090924
C19	H40	1.090737
C19	H41	1.090038
C19	H42	1.089357
C20	H45	1.079526

Total SCF energy

	Value	Units
Total Energy	-860.50998438	Eh
Nuclear Repulsion	1610.27420999	Eh
Electronic Energy	-2470.78419437	Eh
One Electron Energy	-4362.15165858	Eh
Two Electron Energy	1891.36746420	Eh
Potential Energy	-1717.11173681	Eh
Kinetic Energy	856.60175243	Eh
Virial Ratio	2.00456248
Dispersion correction	-0.022060968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75231	-4.09431	1.65800
y	38.99977	-37.31602	1.68375
z	-21.27579	21.94210	0.66632
μ [Debye]			6.24060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50998438	Eh
Final Single Point Energy	-860.53204535
Nuclear Repulsion	1610.27420999	Eh
Dispersion correction	-0.022060968	Eh

Report data

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