ametoctradin_CONF2033_gas

Title:	ametoctradin_CONF2033_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423626
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_CONF2033_gas
N	-0.982690	-2.246797	0.518021
N	1.264465	-2.921426	0.302894
N	-1.885339	-0.286165	-0.251719
N	-2.137267	-2.688453	1.038557
N	-0.478790	-4.191461	1.370662
C	1.233946	2.978377	-1.002368
C	1.016610	1.648154	-0.295106
C	1.361413	4.171597	-0.060078
C	0.765521	0.493312	-1.267662
C	0.159054	4.468102	0.837591
C	0.482485	-0.808947	-0.575197
C	-1.156152	4.778804	0.116642
C	1.480191	-1.785340	-0.321872
C	-2.028786	3.572598	-0.225599
C	-0.797489	-1.066684	-0.115710
C	2.891705	-1.538220	-0.791963
C	0.026419	-3.156069	0.721410
C	-3.368303	3.973117	-0.826979
C	3.894845	-2.593384	-0.359555
C	-1.763302	-3.854920	1.528728
H	0.424579	3.155739	-1.718048
H	2.142548	2.912913	-1.608932
H	1.885106	1.415080	0.328531
H	0.175648	1.720591	0.400655
H	2.239125	4.025722	0.577315
H	1.574508	5.063366	-0.657367
H	1.621116	0.389177	-1.936690
H	-0.069498	0.752575	-1.929836
H	0.000938	3.651343	1.549114
H	0.427412	5.330615	1.452697
H	-0.952107	5.350348	-0.795651
H	-1.752068	5.443234	0.749439
H	-2.195372	2.985577	0.684051
H	-1.505851	2.916313	-0.928178
H	3.215317	-0.553276	-0.440451
H	2.885816	-1.464358	-1.884978
H	-3.232511	4.537008	-1.750870
H	-3.984230	3.104391	-1.061421
H	-3.936369	4.602228	-0.140249
H	3.947272	-2.673773	0.724688
H	4.886904	-2.335743	-0.731007
H	3.631302	-3.576995	-0.742291
H	-2.727410	-0.567383	0.222297
H	-1.786760	0.679635	-0.502279
H	-2.474774	-4.492459	2.031582

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	C17	1.373479
N1	N4	1.341293
N1	C15	1.352250
N2	C13	1.314367
N2	C17	1.327769
N3	H44	1.002630
N3	H43	1.006409
N3	C15	1.345781
N4	C20	1.319380
N5	C20	1.337242
N5	C17	1.322422
C6	C8	1.525756
C6	H22	1.094424
C6	H21	1.094865
C6	C7	1.522152
C7	C9	1.530546
C7	H23	1.094318
C7	H24	1.093868
C8	C10	1.529507
C8	H25	1.094499
C8	H26	1.094265
C9	C11	1.501831
C9	H27	1.091094
C9	H28	1.096790
C10	H30	1.092840
C10	C12	1.531689
C10	H29	1.094697
C11	C13	1.418779
C11	C15	1.384157
C12	H32	1.094082
C12	H31	1.095708
C12	C14	1.527597
C13	C16	1.508120
C14	H34	1.094435
C14	C18	1.521966
C14	H33	1.095357
C16	H36	1.095524
C16	H35	1.094715
C16	C19	1.518762
C18	H39	1.090907
C18	H37	1.090865
C18	H38	1.090419
C19	H40	1.088482
C19	H41	1.090200
C19	H42	1.087857
C20	H45	1.079588

Total SCF energy

	Value	Units
Total Energy	-860.50953944	Eh
Nuclear Repulsion	1592.55947629	Eh
Electronic Energy	-2453.06901573	Eh
One Electron Energy	-4326.51233146	Eh
Two Electron Energy	1873.44331573	Eh
Potential Energy	-1717.10419858	Eh
Kinetic Energy	856.59465915	Eh
Virial Ratio	2.00457028
Dispersion correction	-0.020675959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50132	-4.83746	-0.33614
y	39.22101	-36.73857	2.48244
z	-7.74918	7.02163	-0.72754
μ [Debye]			6.63054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50953944	Eh
Final Single Point Energy	-860.53021539
Nuclear Repulsion	1592.55947629	Eh
Dispersion correction	-0.020675959	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License