ametoctradin_CONF82_gas

Title:	ametoctradin_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423538
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_CONF82_gas
N	-0.067870	-2.525930	1.682475
N	-0.074139	-2.511974	-0.672542
N	1.036708	-1.051730	3.040884
N	-0.584788	-3.227279	2.702904
N	-1.257234	-4.080870	0.717643
C	0.284107	2.071666	0.023614
C	1.309496	1.625633	1.056378
C	-0.493525	3.305645	0.465728
C	2.056433	0.341767	0.672776
C	-1.610823	3.715445	-0.488303
C	1.175675	-0.877457	0.604965
C	-1.133911	4.173527	-1.861310
C	0.723825	-1.465218	-0.603817
C	-2.270376	4.667720	-2.747765
C	0.747034	-1.454365	1.790640
C	1.194217	-0.948594	-1.936114
C	-0.473035	-3.043401	0.475841
C	-1.798738	5.131021	-4.117982
C	2.543774	-1.554959	-2.318832
C	-1.283117	-4.138891	2.053117
H	-0.420460	1.256532	-0.171802
H	0.793508	2.269931	-0.924713
H	2.041696	2.424508	1.209047
H	0.806218	1.488699	2.018657
H	-0.926572	3.111836	1.452098
H	0.196896	4.145471	0.600437
H	2.871622	0.170874	1.386394
H	2.562832	0.495192	-0.280363
H	-2.309258	2.880039	-0.605989
H	-2.186703	4.523985	-0.027638
H	-0.613304	3.357538	-2.372472
H	-0.394249	4.973267	-1.740054
H	-2.791156	5.487458	-2.243559
H	-3.010169	3.870243	-2.865280
H	1.253970	0.140554	-1.942808
H	0.447599	-1.230891	-2.677574
H	-1.083338	5.950843	-4.033665
H	-1.307590	4.322891	-4.662369
H	-2.629332	5.481496	-4.730863
H	2.478875	-2.642168	-2.345941
H	3.327679	-1.287359	-1.608935
H	2.857312	-1.212528	-3.304857
H	0.759779	-1.646227	3.804573
H	1.775762	-0.392957	3.195963
H	-1.844198	-4.886936	2.592791

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	1.350563
N1	C17	1.374009
N1	N4	1.341779
N2	C17	1.326769
N2	C13	1.318017
N3	H44	1.002114
N3	H43	1.006647
N3	C15	1.345041
N4	C20	1.319440
N5	C17	1.322792
N5	C20	1.336984
C6	H22	1.094588
C6	C7	1.522159
C6	C8	1.524100
C6	H21	1.095009
C7	C9	1.534072
C7	H23	1.094361
C7	H24	1.094541
C8	C10	1.525276
C8	H25	1.094540
C8	H26	1.095507
C9	H27	1.096808
C9	H28	1.090162
C9	C11	1.505603
C10	C12	1.523953
C10	H30	1.094343
C10	H29	1.095246
C11	C15	1.386500
C11	C13	1.418022
C12	C14	1.523674
C12	H32	1.096078
C12	H31	1.094603
C13	C16	1.504388
C14	H33	1.094260
C14	C18	1.521376
C14	H34	1.094108
C16	H36	1.089446
C16	C19	1.528220
C16	H35	1.090806
C18	H37	1.091336
C18	H38	1.091173
C18	H39	1.090111
C19	H41	1.090904
C19	H40	1.089482
C19	H42	1.089867
C20	H45	1.079644

Total SCF energy

	Value	Units
Total Energy	-860.51247540	Eh
Nuclear Repulsion	1570.29809062	Eh
Electronic Energy	-2430.81056602	Eh
One Electron Energy	-4282.29570171	Eh
Two Electron Energy	1851.48513568	Eh
Potential Energy	-1717.11454833	Eh
Kinetic Energy	856.60207293	Eh
Virial Ratio	2.00456502
Dispersion correction	-0.019302667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39645	-1.01543	1.38102
y	40.78962	-39.05498	1.73465
z	-19.06602	19.97414	0.90811
μ [Debye]			6.09019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5124754	Eh
Final Single Point Energy	-860.53177807
Nuclear Repulsion	1570.29809062	Eh
Dispersion correction	-0.019302667	Eh

Report data

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