ametoctradin_CONF457_gas

Title:	ametoctradin_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423585
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_CONF457_gas
N	0.473779	-2.848545	1.613156
N	-0.468905	-2.706730	-0.538513
N	0.829567	-1.103616	3.050583
N	0.973773	-3.768155	2.452369
N	0.313787	-4.725950	0.510813
C	0.900473	2.982301	1.143415
C	0.994093	1.487581	0.849586
C	-0.129864	3.747209	0.314338
C	-0.318732	0.733769	1.081411
C	0.073761	3.635455	-1.191583
C	-0.205539	-0.749560	0.861972
C	-0.875537	4.518032	-1.991323
C	-0.601984	-1.411534	-0.327742
C	-0.692329	4.383951	-3.497417
C	0.357933	-1.527639	1.863228
C	-1.179595	-0.660284	-1.497142
C	0.070211	-3.427837	0.433673
C	-1.638835	5.270483	-4.293387
C	-0.102876	-0.323081	-2.527308
C	0.847386	-4.864147	1.728581
H	1.886001	3.429141	0.982945
H	0.677473	3.126600	2.205819
H	1.320108	1.324174	-0.180255
H	1.781062	1.052375	1.471753
H	-1.142175	3.416739	0.568585
H	-0.088977	4.801799	0.602880
H	-1.093602	1.144508	0.435553
H	-0.681353	0.941088	2.096886
H	1.108539	3.897031	-1.439414
H	-0.055842	2.596272	-1.512805
H	-0.733242	5.564125	-1.699353
H	-1.910522	4.272715	-1.728509
H	-0.837631	3.338735	-3.787738
H	0.342271	4.625800	-3.758554
H	-1.693942	0.248645	-1.184653
H	-1.927359	-1.304447	-1.959872
H	-1.484789	5.159364	-5.366651
H	-2.681447	5.025980	-4.083935
H	-1.494789	6.323899	-4.048200
H	0.369267	-1.233197	-2.894855
H	0.677897	0.310414	-2.105499
H	-0.532928	0.203820	-3.379243
H	1.072368	-1.802977	3.733041
H	0.588968	-0.188960	3.381683
H	1.165986	-5.818628	2.119481

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	1.349351
N1	C17	1.374637
N1	N4	1.341624
N2	C13	1.318964
N2	C17	1.325061
N3	C15	1.346123
N3	H44	1.002053
N3	H43	1.006880
N4	C20	1.319485
N5	C17	1.323018
N5	C20	1.336707
C6	C7	1.526201
C6	H22	1.095104
C6	H21	1.093930
C6	C8	1.527759
C7	H24	1.093534
C7	H23	1.092502
C7	C9	1.531498
C8	H26	1.094115
C8	H25	1.094818
C8	C10	1.523729
C9	C11	1.503739
C9	H27	1.089157
C9	H28	1.098028
C10	H30	1.095391
C10	H29	1.095722
C10	C12	1.523054
C11	C13	1.418026
C11	C15	1.387595
C12	H31	1.095356
C12	H32	1.095648
C12	C14	1.523109
C13	C16	1.505160
C14	H33	1.094475
C14	C18	1.521638
C14	H34	1.094112
C16	C19	1.527832
C16	H35	1.090117
C16	H36	1.090053
C18	H39	1.091124
C18	H38	1.091188
C18	H37	1.089942
C19	H42	1.090120
C19	H41	1.090342
C19	H40	1.089184
C20	H45	1.079510

Total SCF energy

	Value	Units
Total Energy	-860.51137551	Eh
Nuclear Repulsion	1574.52686644	Eh
Electronic Energy	-2435.03824195	Eh
One Electron Energy	-4290.56522698	Eh
Two Electron Energy	1855.52698503	Eh
Potential Energy	-1717.11208636	Eh
Kinetic Energy	856.60071085	Eh
Virial Ratio	2.00456533
Dispersion correction	-0.020504158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.53620	4.59192	0.05572
y	46.88573	-44.67262	2.21311
z	-19.55625	20.61422	1.05797
μ [Debye]			6.23660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51137551	Eh
Final Single Point Energy	-860.53187967
Nuclear Repulsion	1574.52686644	Eh
Dispersion correction	-0.020504158	Eh

Report data

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