ametoctradin_CONF1230_gas

Title:	ametoctradin_CONF1230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423680
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_CONF1230_gas
N	-0.654316	-1.819888	1.084445
N	0.625365	-2.568707	-0.744002
N	-0.116729	-0.116344	2.514393
N	-1.812235	-2.094810	1.702970
N	-1.488102	-3.486743	-0.050830
C	0.885839	2.385430	0.388861
C	2.183352	1.640912	0.109463
C	0.698998	3.601392	-0.509756
C	2.363459	0.354820	0.925025
C	-0.559354	4.412238	-0.207863
C	1.343244	-0.713692	0.636917
C	-1.867298	3.624641	-0.253462
C	1.493138	-1.630525	-0.439548
C	-2.144545	2.931834	-1.582410
C	0.212184	-0.837761	1.425212
C	2.731131	-1.567406	-1.298073
C	-0.457308	-2.661935	0.018761
C	-3.486327	2.213297	-1.597124
C	2.750610	-2.556136	-2.450234
C	-2.256338	-3.100245	0.973418
H	0.863270	2.708819	1.438078
H	0.041859	1.703580	0.252274
H	2.228898	1.401022	-0.956825
H	3.032704	2.302080	0.305948
H	1.570141	4.256986	-0.416204
H	0.689397	3.271677	-1.553123
H	2.363271	0.599800	1.992431
H	3.364001	-0.040366	0.739955
H	-0.459092	4.871187	0.780768
H	-0.618657	5.243017	-0.917330
H	-2.691643	4.309215	-0.031289
H	-1.884289	2.880382	0.549602
H	-1.352334	2.210905	-1.804142
H	-2.112349	3.670161	-2.389729
H	3.603771	-1.734123	-0.657010
H	2.851971	-0.550859	-1.682620
H	-3.530045	1.443791	-0.824564
H	-4.310115	2.905781	-1.416843
H	-3.668958	1.725146	-2.554318
H	2.686450	-3.583398	-2.097980
H	3.675753	-2.445316	-3.016103
H	1.914993	-2.395431	-3.128721
H	-1.034188	-0.259439	2.903732
H	0.320163	0.772154	2.668513
H	-3.196830	-3.575289	1.208352

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	1.353336
N1	N4	1.341243
N1	C17	1.372420
N2	C13	1.313738
N2	C17	1.327659
N3	C15	1.347198
N3	H43	1.006872
N3	H44	1.002026
N4	C20	1.319232
N5	C20	1.337405
N5	C17	1.322001
C6	H21	1.098156
C6	C8	1.523478
C6	C7	1.521812
C6	H22	1.093562
C7	C9	1.533497
C7	H24	1.094143
C7	H23	1.093888
C8	H25	1.094279
C8	H26	1.094266
C8	C10	1.527109
C9	H27	1.095158
C9	H28	1.091562
C9	C11	1.505179
C10	C12	1.527451
C10	H29	1.094567
C10	H30	1.094100
C11	C15	1.384232
C11	C13	1.421910
C12	H31	1.094325
C12	H32	1.095044
C12	C14	1.524123
C13	C16	1.507871
C14	H33	1.093847
C14	H34	1.094499
C14	C18	1.522134
C16	H35	1.095562
C16	C19	1.518368
C16	H36	1.093548
C18	H38	1.091175
C18	H39	1.089893
C18	H37	1.091284
C19	H41	1.090128
C19	H42	1.088314
C19	H40	1.087873
C20	H45	1.079530

Total SCF energy

	Value	Units
Total Energy	-860.51155684	Eh
Nuclear Repulsion	1619.47016298	Eh
Electronic Energy	-2479.98171982	Eh
One Electron Energy	-4380.57580709	Eh
Two Electron Energy	1900.59408726	Eh
Potential Energy	-1717.11196160	Eh
Kinetic Energy	856.60040476	Eh
Virial Ratio	2.00456590
Dispersion correction	-0.020287959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81762	-2.97006	0.84756
y	30.70709	-28.67178	2.03530
z	-10.44369	11.30905	0.86536
μ [Debye]			6.02017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51155684	Eh
Final Single Point Energy	-860.5318448
Nuclear Repulsion	1619.47016298	Eh
Dispersion correction	-0.020287959	Eh

Report data

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