ametoctradin_CONF165_gas

Title:	ametoctradin_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423650
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_CONF165_gas
N	0.344699	-2.728388	1.853563
N	-0.106223	-2.446569	-0.439570
N	1.446581	-1.244547	3.204924
N	0.154650	-3.627028	2.831093
N	-0.741555	-4.353700	0.884512
C	-0.267178	2.124715	0.829078
C	0.943424	1.650874	1.626783
C	0.086422	3.016778	-0.356420
C	1.775849	0.565643	0.926654
C	-1.121357	3.378371	-1.210443
C	1.085888	-0.769378	0.832913
C	-0.778655	4.283538	-2.386653
C	0.516076	-1.291027	-0.359877
C	-1.985853	4.636920	-3.246158
C	0.988239	-1.546174	1.975576
C	0.622537	-0.510444	-1.646107
C	-0.194408	-3.168974	0.670568
C	-1.640348	5.559455	-4.406332
C	-0.015398	-1.182987	-2.848849
C	-0.499634	-4.570933	2.181754
H	-0.936013	2.678016	1.494129
H	-0.844895	1.258205	0.490085
H	1.590629	2.507384	1.840783
H	0.606145	1.277217	2.597129
H	0.561369	3.932028	0.013001
H	0.836061	2.531779	-0.990736
H	2.728484	0.449531	1.457934
H	2.066821	0.909497	-0.065745
H	-1.587675	2.459276	-1.583152
H	-1.878034	3.863509	-0.584623
H	-0.019744	3.797989	-3.010020
H	-0.315772	5.204033	-2.014435
H	-2.750807	5.106585	-2.620382
H	-2.436557	3.717099	-3.630731
H	1.680537	-0.317515	-1.852138
H	0.175077	0.476631	-1.500075
H	-1.225376	6.504032	-4.050938
H	-0.899719	5.105551	-5.066864
H	-2.518560	5.792343	-5.008663
H	-1.077921	-1.357697	-2.692812
H	0.441640	-2.147819	-3.058761
H	0.101569	-0.550545	-3.728976
H	1.430522	-1.971156	3.901755
H	2.104857	-0.497390	3.320204
H	-0.816564	-5.468413	2.691185

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	1.351540
N1	N4	1.341357
N1	C17	1.372672
N2	C17	1.327423
N2	C13	1.314870
N3	H43	1.006872
N3	H44	1.002427
N3	C15	1.346237
N4	C20	1.319350
N5	C17	1.322391
N5	C20	1.337368
C6	H21	1.093515
C6	H22	1.095223
C6	C8	1.525193
C6	C7	1.525259
C7	C9	1.536502
C7	H23	1.094660
C7	H24	1.093137
C8	H25	1.095321
C8	H26	1.095235
C8	C10	1.522772
C9	H27	1.096929
C9	H28	1.089842
C9	C11	1.505694
C10	H29	1.095947
C10	C12	1.523234
C10	H30	1.095249
C11	C13	1.421109
C11	C15	1.385145
C12	H31	1.095578
C12	H32	1.095499
C12	C14	1.523468
C13	C16	1.508321
C14	H34	1.094121
C14	C18	1.521988
C14	H33	1.094228
C16	C19	1.518507
C16	H35	1.095004
C16	H36	1.093555
C18	H37	1.091207
C18	H38	1.091267
C18	H39	1.090090
C19	H42	1.090086
C19	H41	1.088048
C19	H40	1.088038
C20	H45	1.079553

Total SCF energy

	Value	Units
Total Energy	-860.51245703	Eh
Nuclear Repulsion	1572.21055388	Eh
Electronic Energy	-2432.72301091	Eh
One Electron Energy	-4286.16216575	Eh
Two Electron Energy	1853.43915484	Eh
Potential Energy	-1717.10738217	Eh
Kinetic Energy	856.59492515	Eh
Virial Ratio	2.00457338
Dispersion correction	-0.019735320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35239	4.57612	1.22372
y	43.22100	-41.38512	1.83588
z	-22.46932	23.34594	0.87662
μ [Debye]			6.03451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51245703	Eh
Final Single Point Energy	-860.53219235
Nuclear Repulsion	1572.21055388	Eh
Dispersion correction	-0.019735320	Eh

Report data

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