ametoctradin_CONF908_gas

Title:	ametoctradin_CONF908_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423526
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_CONF908_gas
N	-0.134076	-2.571404	-0.289653
N	-0.248287	-1.352260	1.722145
N	1.400403	-2.280207	-1.960644
N	-0.770279	-3.572506	-0.916175
N	-1.723920	-3.145778	1.091238
C	1.471076	2.187236	-1.137952
C	2.292147	0.970112	-1.562395
C	-0.026753	1.948172	-0.982402
C	2.590916	-0.059623	-0.460786
C	-0.793175	3.205217	-0.591761
C	1.420550	-0.867248	0.034816
C	-2.285898	2.948032	-0.420726
C	0.782828	-0.658152	1.283555
C	-3.076277	4.145853	0.096345
C	0.926116	-1.883564	-0.767467
C	1.284694	0.389197	2.240151
C	-0.711593	-2.310177	0.929428
C	-3.078343	5.341020	-0.847432
C	2.422736	-0.141892	3.109988
C	-1.706464	-3.867291	-0.034506
H	1.616383	2.972395	-1.886346
H	1.881235	2.595140	-0.207242
H	1.793487	0.491241	-2.412385
H	3.255394	1.319084	-1.944381
H	-0.425962	1.554144	-1.923764
H	-0.218244	1.176255	-0.235666
H	3.067967	0.457291	0.372196
H	3.362839	-0.746078	-0.828622
H	-0.386180	3.599149	0.346708
H	-0.624605	3.982756	-1.343635
H	-2.421450	2.109744	0.269551
H	-2.709150	2.619896	-1.376422
H	-2.678445	4.448462	1.069894
H	-4.107461	3.833263	0.279208
H	0.447614	0.674623	2.876480
H	1.602618	1.289350	1.711049
H	-3.717671	6.140159	-0.471794
H	-2.080779	5.761395	-0.978266
H	-3.449304	5.061849	-1.835462
H	2.749009	0.614388	3.823593
H	3.288961	-0.435004	2.515408
H	2.095950	-1.015839	3.672305
H	0.885358	-2.977591	-2.471351
H	2.075050	-1.725980	-2.450538
H	-2.417043	-4.655666	-0.231967

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	1.341450
N1	C17	1.374017
N1	C15	1.351087
N2	C17	1.326898
N2	C13	1.318084
N3	H44	1.001155
N3	C15	1.343855
N3	H43	1.006200
N4	C20	1.319349
N5	C20	1.337230
N5	C17	1.322580
C6	C8	1.524742
C6	H22	1.095827
C6	H21	1.094387
C6	C7	1.528300
C7	H23	1.095656
C7	H24	1.093407
C7	C9	1.537257
C8	H25	1.095805
C8	H26	1.090935
C8	C10	1.523209
C9	C11	1.505867
C9	H28	1.096535
C9	H27	1.090246
C10	C12	1.524342
C10	H30	1.094668
C10	H29	1.096153
C11	C13	1.417660
C11	C15	1.386009
C12	C14	1.525397
C12	H32	1.095523
C12	H31	1.094342
C13	C16	1.504621
C14	H33	1.094367
C14	H34	1.092928
C14	C18	1.522873
C16	H36	1.091467
C16	H35	1.089535
C16	C19	1.527682
C18	H37	1.090168
C18	H38	1.090397
C18	H39	1.091674
C19	H42	1.089391
C19	H41	1.090773
C19	H40	1.089792
C20	H45	1.079559

Total SCF energy

	Value	Units
Total Energy	-860.50903255	Eh
Nuclear Repulsion	1614.93061963	Eh
Electronic Energy	-2475.43965218	Eh
One Electron Energy	-4371.62429367	Eh
Two Electron Energy	1896.18464149	Eh
Potential Energy	-1717.10947084	Eh
Kinetic Energy	856.60043828	Eh
Virial Ratio	2.00456291
Dispersion correction	-0.020995741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66499	-1.03463	1.63036
y	37.10133	-36.24154	0.85979
z	-3.61093	2.14419	-1.46674
μ [Debye]			5.98734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50903255	Eh
Final Single Point Energy	-860.5300283
Nuclear Repulsion	1614.93061963	Eh
Dispersion correction	-0.020995741	Eh

Report data

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