ametoctradin_CONF813_gas

Title:	ametoctradin_CONF813_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423541
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_CONF813_gas
N	0.290330	-2.891224	1.781565
N	-0.331291	-2.892192	-0.490325
N	0.956840	-1.073139	3.002238
N	0.396833	-3.742653	2.812710
N	-0.331705	-4.814787	0.957814
C	-0.249544	2.934909	1.099439
C	-0.510857	1.431253	1.067408
C	0.112944	3.572218	-0.241599
C	0.683638	0.602828	0.589065
C	-0.934067	3.363417	-1.330185
C	0.417831	-0.876722	0.624043
C	-0.632536	4.088139	-2.639240
C	-0.054863	-1.603942	-0.496675
C	-0.689284	5.609636	-2.547180
C	0.575607	-1.571085	1.812541
C	-0.229882	-0.927826	-1.828790
C	-0.151522	-3.540286	0.653341
C	-0.488165	6.286228	-3.895669
C	1.069290	-0.933751	-2.633260
C	0.010386	-4.871206	2.249022
H	0.550926	3.144474	1.816813
H	-1.140439	3.431553	1.495295
H	-0.800004	1.100001	2.068870
H	-1.372373	1.207641	0.432475
H	0.262364	4.641691	-0.073544
H	1.079049	3.195867	-0.594425
H	1.565206	0.848678	1.194619
H	0.964866	0.903487	-0.420672
H	-1.029649	2.294713	-1.543463
H	-1.914821	3.680283	-0.958193
H	-1.350314	3.756274	-3.396324
H	0.352850	3.781642	-3.008703
H	0.068000	5.973839	-1.847941
H	-1.655343	5.908250	-2.127885
H	-0.593529	0.094668	-1.709819
H	-0.996129	-1.475963	-2.376239
H	0.477864	6.023502	-4.329730
H	-1.258685	5.986778	-4.607995
H	-0.524688	7.372344	-3.809073
H	0.922452	-0.471040	-3.609128
H	1.413450	-1.954890	-2.792678
H	1.866619	-0.390702	-2.124049
H	1.154790	-1.722126	3.745546
H	1.343751	-0.150839	3.059796
H	-0.020673	-5.786891	2.819869

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	1.350966
N1	N4	1.341467
N1	C17	1.374556
N2	C17	1.326768
N2	C13	1.317589
N3	H44	1.001824
N3	C15	1.344867
N3	H43	1.006417
N4	C20	1.319362
N5	C17	1.322695
N5	C20	1.336947
C6	H22	1.094098
C6	C7	1.526529
C6	C8	1.528379
C6	H21	1.095123
C7	H24	1.093322
C7	H23	1.093737
C7	C9	1.530333
C8	H25	1.092859
C8	H26	1.095210
C8	C10	1.524746
C9	H27	1.097406
C9	H28	1.090437
C9	C11	1.503644
C10	H30	1.095747
C10	C12	1.526358
C10	H29	1.093961
C11	C15	1.385482
C11	C13	1.417144
C12	C14	1.525336
C12	H31	1.094767
C12	H32	1.096097
C13	C16	1.504093
C14	H34	1.094645
C14	C18	1.522054
C14	H33	1.093187
C16	H35	1.091736
C16	H36	1.089628
C16	C19	1.528089
C18	H39	1.090175
C18	H38	1.091229
C18	H37	1.091167
C19	H42	1.090840
C19	H41	1.089305
C19	H40	1.089946
C20	H45	1.079495

Total SCF energy

	Value	Units
Total Energy	-860.51121971	Eh
Nuclear Repulsion	1564.29716727	Eh
Electronic Energy	-2424.80838698	Eh
One Electron Energy	-4270.11691983	Eh
Two Electron Energy	1845.30853286	Eh
Potential Energy	-1717.10661682	Eh
Kinetic Energy	856.59539711	Eh
Virial Ratio	2.00457138
Dispersion correction	-0.019995287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61007	1.36414	0.75407
y	48.23204	-45.93882	2.29322
z	-21.23012	21.92578	0.69565
μ [Debye]			6.38563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51121971	Eh
Final Single Point Energy	-860.531215
Nuclear Repulsion	1564.29716727	Eh
Dispersion correction	-0.019995287	Eh

Report data

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