ametoctradin_CONF1788_gas

Title:	ametoctradin_CONF1788_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423636
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_CONF1788_gas
N	-0.410098	-2.008880	1.476981
N	0.273383	-2.357958	-0.748598
N	0.470049	-0.493498	2.948367
N	-1.304541	-2.480726	2.357763
N	-1.475286	-3.566214	0.380250
C	0.695485	2.401265	1.093163
C	1.845226	1.803273	0.293671
C	0.182038	3.731115	0.544877
C	2.316754	0.434418	0.798158
C	-0.348569	3.680577	-0.887794
C	1.300169	-0.665990	0.647771
C	-1.442918	2.642508	-1.110036
C	1.149196	-1.395948	-0.563759
C	-2.007920	2.628519	-2.528316
C	0.474920	-1.010620	1.704341
C	2.054193	-1.089874	-1.730561
C	-0.513641	-2.665030	0.275845
C	-2.764059	3.893703	-2.912002
C	1.768601	-1.898960	-2.983656
C	-1.905453	-3.407567	1.636764
H	1.023577	2.561745	2.127394
H	-0.132695	1.689027	1.140534
H	1.552124	1.708252	-0.754833
H	2.692216	2.496247	0.306883
H	-0.613120	4.092769	1.203670
H	0.980723	4.477034	0.601532
H	2.631667	0.519404	1.843615
H	3.228183	0.158734	0.264228
H	-0.724043	4.675312	-1.141485
H	0.472439	3.492477	-1.587309
H	-2.257559	2.812732	-0.396578
H	-1.053001	1.644639	-0.887184
H	-2.676616	1.770295	-2.629034
H	-1.193963	2.457066	-3.239541
H	3.090474	-1.255275	-1.416064
H	1.995111	-0.022539	-1.961724
H	-2.118507	4.772338	-2.924827
H	-3.203277	3.803367	-3.905617
H	-3.576968	4.093310	-2.211410
H	0.754161	-1.735615	-3.342183
H	1.879265	-2.966443	-2.805611
H	2.461068	-1.610021	-3.774446
H	-0.277055	-0.774961	3.562033
H	0.892101	0.400193	3.111887
H	-2.703399	-3.999602	2.058783

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	N4	1.341061
N1	C17	1.372582
N1	C15	1.353319
N2	C13	1.314031
N2	C17	1.327849
N3	C15	1.347234
N3	H44	1.001774
N3	H43	1.006962
N4	C20	1.319079
N5	C17	1.322042
N5	C20	1.337550
C6	H21	1.096828
C6	C7	1.522723
C6	H22	1.093348
C6	C8	1.527333
C7	C9	1.533170
C7	H23	1.092840
C7	H24	1.094431
C8	C10	1.528609
C8	H25	1.094111
C8	H26	1.094305
C9	H28	1.091689
C9	H27	1.095159
C9	C11	1.505642
C10	C12	1.524657
C10	H29	1.093086
C10	H30	1.094878
C11	C13	1.422475
C11	C15	1.384249
C12	C14	1.526742
C12	H31	1.096193
C12	H32	1.094276
C13	C16	1.508021
C14	C18	1.523040
C14	H34	1.094424
C14	H33	1.092633
C16	H35	1.095511
C16	H36	1.093678
C16	C19	1.518694
C18	H37	1.090368
C18	H39	1.091555
C18	H38	1.090112
C19	H41	1.087872
C19	H40	1.088261
C19	H42	1.090112
C20	H45	1.079501

Total SCF energy

	Value	Units
Total Energy	-860.51035433	Eh
Nuclear Repulsion	1620.26175924	Eh
Electronic Energy	-2480.77211357	Eh
One Electron Energy	-4382.20886895	Eh
Two Electron Energy	1901.43675538	Eh
Potential Energy	-1717.10515086	Eh
Kinetic Energy	856.59479654	Eh
Virial Ratio	2.00457107
Dispersion correction	-0.020735793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69818	-1.72023	0.97795
y	33.71617	-31.79209	1.92408
z	-16.04740	16.93074	0.88334
μ [Debye]			5.92777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51035433	Eh
Final Single Point Energy	-860.53109012
Nuclear Repulsion	1620.26175924	Eh
Dispersion correction	-0.020735793	Eh

Report data

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