ametoctradin_CONF97_gas

Title:	ametoctradin_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423523
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_CONF97_gas
N	-0.363319	-2.014995	1.422806
N	0.111632	-2.023171	-0.883699
N	0.761818	-0.836530	3.031602
N	-1.221003	-2.569765	2.292233
N	-1.654252	-3.263800	0.182537
C	1.526526	2.497129	0.196992
C	2.146758	1.673748	1.325260
C	0.063056	2.196383	-0.111492
C	2.550831	0.235659	0.969148
C	-0.542054	3.175313	-1.109174
C	1.424654	-0.720551	0.680179
C	-2.009527	2.892932	-1.403957
C	1.101078	-1.194804	-0.616597
C	-2.625029	3.868731	-2.398692
C	0.643084	-1.168791	1.732840
C	1.922650	-0.795521	-1.812194
C	-0.622811	-2.436848	0.141419
C	-4.092438	3.579484	-2.679821
C	3.155930	-1.683449	-1.968552
C	-1.962607	-3.301921	1.482954
H	2.129024	2.389746	-0.711917
H	1.604788	3.553157	0.473610
H	3.052197	2.183385	1.666760
H	1.462881	1.677157	2.179779
H	-0.051361	1.181723	-0.497498
H	-0.511498	2.226441	0.820887
H	3.159048	-0.164485	1.790448
H	3.237788	0.268553	0.123347
H	-0.436652	4.197495	-0.728754
H	0.029057	3.142393	-2.043544
H	-2.578771	2.922250	-0.468434
H	-2.113873	1.871399	-1.784646
H	-2.059611	3.836490	-3.334984
H	-2.518653	4.889413	-2.018613
H	2.216587	0.254384	-1.757292
H	1.288435	-0.902112	-2.691528
H	-4.226029	2.578827	-3.093748
H	-4.688626	3.637157	-1.767669
H	-4.512560	4.289467	-3.392588
H	3.715650	-1.414424	-2.864173
H	2.862884	-2.728928	-2.058073
H	3.831919	-1.600117	-1.116505
H	0.211402	-1.350545	3.699692
H	1.596503	-0.386117	3.355475
H	-2.774921	-3.897111	1.871793

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	1.341378
N1	C17	1.373772
N1	C15	1.350936
N2	C13	1.317778
N2	C17	1.327178
N3	H44	1.002230
N3	C15	1.345837
N3	H43	1.006734
N4	C20	1.319455
N5	C20	1.337019
N5	C17	1.322653
C6	H21	1.095742
C6	H22	1.094458
C6	C7	1.528278
C6	C8	1.525567
C7	C9	1.535640
C7	H23	1.093696
C7	H24	1.094487
C8	H25	1.091617
C8	H26	1.095603
C8	C10	1.523099
C9	H27	1.097532
C9	H28	1.090124
C9	C11	1.505362
C10	C12	1.523192
C10	H29	1.095758
C10	H30	1.095581
C11	C13	1.418184
C11	C15	1.385592
C12	H31	1.095491
C12	C14	1.523327
C12	H32	1.095145
C13	C16	1.504613
C14	H34	1.094334
C14	H33	1.094248
C14	C18	1.521837
C16	H36	1.089412
C16	C19	1.527692
C16	H35	1.091656
C18	H39	1.090236
C18	H38	1.091232
C18	H37	1.091099
C19	H42	1.090821
C19	H41	1.089457
C19	H40	1.089861
C20	H45	1.079491

Total SCF energy

	Value	Units
Total Energy	-860.51015216	Eh
Nuclear Repulsion	1610.49169633	Eh
Electronic Energy	-2471.00184849	Eh
One Electron Energy	-4362.81442120	Eh
Two Electron Energy	1891.81257270	Eh
Potential Energy	-1717.11038904	Eh
Kinetic Energy	856.60023687	Eh
Virial Ratio	2.00456446
Dispersion correction	-0.020576122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41244	-1.85400	1.55843
y	31.52988	-30.23786	1.29202
z	-13.70874	14.93322	1.22448
μ [Debye]			6.01359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51015216	Eh
Final Single Point Energy	-860.53072829
Nuclear Repulsion	1610.49169633	Eh
Dispersion correction	-0.020576122	Eh

Report data

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