ametoctradin_CONF456_gas

Title:	ametoctradin_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423586
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_CONF456_gas
N	-0.604534	-1.702221	1.453506
N	-0.098406	-1.742364	-0.845381
N	0.618234	-0.660834	3.087406
N	-1.529617	-2.166696	2.305835
N	-2.012933	-2.779712	0.182046
C	1.681943	2.611529	0.308703
C	2.234257	1.725575	1.424820
C	0.201927	2.423529	-0.007551
C	2.517169	0.262134	1.051463
C	-0.303255	3.406488	-1.055951
C	1.315714	-0.591659	0.745501
C	-1.798485	3.287914	-1.343387
C	0.970780	-1.031856	-0.560941
C	-2.261131	1.914351	-1.826323
C	0.481597	-0.967682	1.783423
C	1.856890	-0.674755	-1.728569
C	-0.893133	-2.076351	0.164810
C	-1.572428	1.442858	-3.098862
C	1.414103	-1.258646	-3.058985
C	-2.340120	-2.798994	1.478650
H	2.277478	2.469033	-0.600234
H	1.839998	3.655192	0.598106
H	3.180657	2.153066	1.767701
H	1.557026	1.777166	2.282961
H	0.014693	1.403997	-0.346145
H	-0.380525	2.541060	0.913427
H	3.086479	-0.197398	1.869613
H	3.206420	0.250719	0.206981
H	-0.089804	4.428162	-0.725549
H	0.266245	3.272824	-1.981398
H	-2.072770	4.038338	-2.091516
H	-2.355101	3.550272	-0.438074
H	-3.340133	1.953642	-1.996326
H	-2.117931	1.167420	-1.040930
H	2.878295	-1.001106	-1.509399
H	1.915166	0.416708	-1.803327
H	-0.500033	1.303334	-2.952908
H	-1.975815	0.486418	-3.430837
H	-1.702267	2.160560	-3.911221
H	0.414057	-0.927895	-3.330717
H	1.396215	-2.346425	-3.030796
H	2.102489	-0.948905	-3.845426
H	0.012087	-1.124676	3.743877
H	1.494903	-0.310655	3.424321
H	-3.220256	-3.301666	1.850212

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	1.340888
N1	C17	1.372589
N1	C15	1.352063
N2	C17	1.328015
N2	C13	1.314871
N3	C15	1.346550
N3	H44	1.002340
N3	H43	1.006736
N4	C20	1.319451
N5	C20	1.337387
N5	C17	1.322485
C6	C8	1.525060
C6	H22	1.094517
C6	H21	1.095962
C6	C7	1.528294
C7	C9	1.536585
C7	H24	1.094399
C7	H23	1.093613
C8	H25	1.090481
C8	C10	1.523338
C8	H26	1.096022
C9	H27	1.097567
C9	H28	1.090113
C9	C11	1.505347
C10	C12	1.527217
C10	H29	1.094781
C10	H30	1.094828
C11	C13	1.421106
C11	C15	1.383628
C12	H32	1.094644
C12	H31	1.094562
C12	C14	1.527725
C13	C16	1.508664
C14	H33	1.093019
C14	C18	1.521832
C14	H34	1.093277
C16	H35	1.094444
C16	C19	1.518880
C16	H36	1.095571
C18	H39	1.091733
C18	H38	1.089819
C18	H37	1.091238
C19	H42	1.090094
C19	H40	1.087808
C19	H41	1.088291
C20	H45	1.079526

Total SCF energy

	Value	Units
Total Energy	-860.50831538	Eh
Nuclear Repulsion	1674.24064099	Eh
Electronic Energy	-2534.74895637	Eh
One Electron Energy	-4490.48051316	Eh
Two Electron Energy	1955.73155679	Eh
Potential Energy	-1717.10331732	Eh
Kinetic Energy	856.59500194	Eh
Virial Ratio	2.00456845
Dispersion correction	-0.023672308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44372	-5.87991	1.56381
y	25.79999	-24.73004	1.06996
z	-15.44709	16.71272	1.26563
μ [Debye]			5.79181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50831538	Eh
Final Single Point Energy	-860.53198769
Nuclear Repulsion	1674.24064099	Eh
Dispersion correction	-0.023672308	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License