ametoctradin_CONF1002_gas

Title:	ametoctradin_CONF1002_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244337
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1002_gas
N	-0.387819	-2.314885	1.248973
N	0.622390	-2.887938	-0.799971
N	0.101545	-0.493309	2.545569
N	-1.333974	-2.769947	2.084177
N	-1.105855	-4.147358	0.303469
C	0.323229	2.145187	0.335366
C	1.610566	1.558298	-0.226180
C	-0.167635	3.352912	-0.453355
C	2.132519	0.328815	0.524467
C	-1.441967	3.960689	0.119263
C	1.257799	-0.892702	0.420424
C	-1.886566	5.243780	-0.578359
C	1.348701	-1.797218	-0.668817
C	-2.170522	5.107931	-2.072992
C	0.336007	-1.184871	1.413157
C	2.371928	-1.594034	-1.753053
C	-0.250368	-3.148407	0.164981
C	-3.257950	4.094778	-2.404412
C	3.676040	-2.317405	-1.418335
C	-1.717285	-3.866608	1.458851
H	0.484338	2.447189	1.378533
H	-0.462470	1.382975	0.345198
H	1.453630	1.298531	-1.277200
H	2.387999	2.328199	-0.216562
H	0.619299	4.114836	-0.479398
H	-0.329473	3.050968	-1.492682
H	2.293621	0.587748	1.576274
H	3.130143	0.088069	0.153188
H	-2.245270	3.218106	0.087119
H	-1.286630	4.180194	1.180368
H	-1.119092	6.010281	-0.432015
H	-2.785350	5.620582	-0.080548
H	-1.252794	4.846484	-2.606972
H	-2.463895	6.087757	-2.458220
H	2.566258	-0.535937	-1.931266
H	1.960220	-2.003105	-2.675588
H	-4.182874	4.318109	-1.869411
H	-3.487083	4.096884	-3.470102
H	-2.965501	3.077463	-2.140611
H	3.495845	-3.383244	-1.284928
H	4.126580	-1.938434	-0.499807
H	4.403711	-2.194821	-2.220387
H	-0.688869	-0.778340	3.100806
H	0.378213	0.468525	2.597447
H	-2.491149	-4.493524	1.875450

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	1.374296
N1	C15	1.351966
N1	N4	1.341587
N2	C17	1.326907
N2	C13	1.316966
N3	C15	1.347437
N3	H43	1.007117
N3	H44	1.002178
N4	C20	1.319328
N5	C20	1.337002
N5	C17	1.322475
C6	C8	1.523689
C6	C7	1.522173
C6	H21	1.097888
C6	H22	1.094709
C7	C9	1.532167
C7	H24	1.094186
C7	H23	1.093961
C8	C10	1.523551
C8	H25	1.095660
C8	H26	1.094332
C9	C11	1.506009
C9	H27	1.095125
C9	H28	1.091357
C10	C12	1.526652
C10	H30	1.094649
C10	H29	1.094422
C11	C13	1.418752
C11	C15	1.385851
C12	C14	1.527421
C12	H31	1.094512
C12	H32	1.094353
C13	C16	1.504608
C14	C18	1.522767
C14	H33	1.093487
C14	H34	1.092944
C16	C19	1.528401
C16	H35	1.090456
C16	H36	1.089914
C18	H37	1.091598
C18	H39	1.090893
C18	H38	1.090047
C19	H41	1.091008
C19	H42	1.089871
C19	H40	1.089165
C20	H45	1.079557

Total SCF energy

	Value	Units
Total Energy	-860.51174399	Eh
Nuclear Repulsion	1570.69298935	Eh
Electronic Energy	-2431.20473334	Eh
One Electron Energy	-4282.89520645	Eh
Two Electron Energy	1851.69047312	Eh
Potential Energy	-1717.10997896	Eh
Kinetic Energy	856.59823498	Eh
Virial Ratio	2.00456866
Dispersion correction	-0.019521277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59612	-0.91979	0.67633
y	39.44319	-37.18855	2.25465
z	-12.07919	12.76640	0.68721
μ [Debye]			6.23291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51174399	Eh
Nuclear Repulsion	1570.69298935	Eh
Dispersion correction	-0.019521277	Eh

Report data

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