ametoctradin_CONF1872_gas

Title:	ametoctradin_CONF1872_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423633
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_CONF1872_gas
N	0.231440	-2.775814	1.671450
N	0.007612	-2.671706	-0.671586
N	0.239706	-0.996096	3.111786
N	0.393051	-3.685963	2.643977
N	0.255135	-4.688027	0.619665
C	1.270154	3.011371	1.022845
C	1.308387	1.489817	0.838366
C	1.267269	3.826478	-0.268437
C	-0.071140	0.821505	0.813875
C	0.088181	3.578707	-1.201000
C	-0.001587	-0.675448	0.698770
C	0.083510	4.516196	-2.402472
C	-0.059556	-1.362713	-0.538657
C	-1.016477	4.223283	-3.419243
C	0.164437	-1.437788	1.843816
C	-0.256834	-0.605425	-1.822955
C	0.150252	-3.381753	0.440409
C	-2.427824	4.388959	-2.870826
C	-1.738248	-0.396818	-2.132105
C	0.395549	-4.804446	1.943983
H	2.140634	3.319738	1.606924
H	0.398486	3.284989	1.628156
H	1.848923	1.236116	-0.079145
H	1.896247	1.039578	1.643936
H	1.290679	4.888687	-0.004870
H	2.198709	3.635047	-0.811942
H	-0.671359	1.230953	0.002485
H	-0.622274	1.099788	1.719600
H	0.111648	2.546391	-1.566631
H	-0.845583	3.683488	-0.639568
H	1.054869	4.454307	-2.903106
H	-0.009785	5.550711	-2.054272
H	-0.891353	3.206197	-3.804029
H	-0.886326	4.885839	-4.278655
H	0.199431	-1.189361	-2.621886
H	0.259854	0.356071	-1.796796
H	-2.649500	3.666815	-2.084348
H	-2.573979	5.386661	-2.452530
H	-3.173333	4.249798	-3.653824
H	-2.239020	0.183363	-1.355880
H	-2.249609	-1.355202	-2.211968
H	-1.865393	0.133523	-3.076014
H	0.457591	-1.662151	3.834002
H	0.393373	-0.024280	3.298838
H	0.509880	-5.758625	2.435788

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	1.350745
N1	C17	1.374487
N1	N4	1.341752
N2	C13	1.317439
N2	C17	1.327044
N3	H44	1.001513
N3	H43	1.006330
N3	C15	1.344807
N4	C20	1.319470
N5	C20	1.336820
N5	C17	1.322681
C6	C7	1.533173
C6	H22	1.095935
C6	H21	1.092691
C6	C8	1.527029
C7	H24	1.094184
C7	H23	1.094701
C7	C9	1.533080
C8	H25	1.094671
C8	H26	1.095273
C8	C10	1.523585
C9	C11	1.502982
C9	H27	1.089158
C9	H28	1.096142
C10	H29	1.095405
C10	C12	1.523956
C10	H30	1.094578
C11	C13	1.416658
C11	C15	1.385589
C12	H32	1.095522
C12	C14	1.526300
C12	H31	1.094533
C13	C16	1.503937
C14	H33	1.094614
C14	C18	1.523191
C14	H34	1.092936
C16	C19	1.527638
C16	H36	1.091845
C16	H35	1.089702
C18	H38	1.091669
C18	H39	1.090062
C18	H37	1.090495
C19	H42	1.090134
C19	H40	1.090829
C19	H41	1.089205
C20	H45	1.079538

Total SCF energy

	Value	Units
Total Energy	-860.50909486	Eh
Nuclear Repulsion	1584.98603821	Eh
Electronic Energy	-2445.49513307	Eh
One Electron Energy	-4311.45913034	Eh
Two Electron Energy	1865.96399727	Eh
Potential Energy	-1717.10805758	Eh
Kinetic Energy	856.59896271	Eh
Virial Ratio	2.00456472
Dispersion correction	-0.020819494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51823	5.66508	0.14685
y	45.05338	-42.72022	2.33315
z	-17.92873	18.84967	0.92094
μ [Debye]			6.38659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50909486	Eh
Final Single Point Energy	-860.52991436
Nuclear Repulsion	1584.98603821	Eh
Dispersion correction	-0.020819494	Eh

Report data

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