dodine_CONF90_gas

Title:	dodine_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401933
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF90_gas
N	-0.015053	1.916635	-0.155106
N	-0.363280	3.884489	1.148573
N	1.014018	2.197836	1.877006
C	-1.611826	-2.114208	0.987003
C	-0.522734	-3.180787	1.079183
C	-2.261383	-2.006093	-0.388307
C	0.664150	-2.970089	0.139902
C	-3.293449	-0.884015	-0.496692
C	1.352670	-1.619576	0.296303
C	-2.716611	0.522740	-0.342638
C	2.561078	-1.456214	-0.616033
C	-1.799400	0.953205	-1.481996
C	3.214058	-0.084790	-0.497974
C	-1.005353	2.213094	-1.149925
C	4.406164	0.088177	-1.427717
C	0.173179	2.641071	0.870617
H	-1.191143	-1.149165	1.279899
H	-2.386723	-2.335242	1.728261
H	-0.960205	-4.164968	0.883170
H	-0.155666	-3.215783	2.109793
H	-2.744055	-2.958996	-0.627833
H	-1.493093	-1.867831	-1.153855
H	0.343867	-3.090889	-0.899726
H	1.392515	-3.768379	0.314685
H	-3.804918	-0.959484	-1.461641
H	-4.065583	-1.037742	0.263951
H	0.652425	-0.804485	0.090297
H	1.664535	-1.493759	1.340957
H	-3.541603	1.238690	-0.265906
H	-2.172966	0.595290	0.602604
H	2.249690	-1.614580	-1.654636
H	3.298962	-2.237425	-0.401522
H	-2.390774	1.120388	-2.387496
H	-1.080108	0.165709	-1.719441
H	3.538627	0.070363	0.537557
H	2.463681	0.683948	-0.704359
H	-0.507945	2.570229	-2.057967
H	-1.723152	3.004249	-0.871347
H	5.183736	-0.648917	-1.219675
H	4.111333	-0.034028	-2.471368
H	4.854635	1.077158	-1.329095
H	-0.590950	4.043461	2.116063
H	-1.083200	4.203037	0.523622
H	1.646377	2.894891	2.237590
H	1.489828	1.348002	1.617783

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	C16	1.269782
N1	C14	1.434659
N2	C16	1.382438
N2	H43	1.005147
N2	H42	1.006550
N3	H45	1.007874
N3	C16	1.384300
N3	H44	1.007861
C4	H17	1.092735
C4	H18	1.094890
C4	C5	1.527157
C4	C6	1.524825
C5	H19	1.094721
C5	C7	1.528181
C5	H20	1.094587
C6	H21	1.094700
C6	H22	1.093366
C6	C8	1.528387
C7	C9	1.523944
C7	H24	1.094683
C7	H23	1.094532
C8	H26	1.094715
C8	H25	1.094725
C8	C10	1.528213
C9	H27	1.094146
C9	H28	1.097448
C9	C11	1.522923
C10	H29	1.095027
C10	H30	1.092838
C10	C12	1.524701
C11	C13	1.523524
C11	H32	1.095800
C11	H31	1.095782
C12	H34	1.092662
C12	H33	1.094351
C12	C14	1.525812
C13	H35	1.096240
C13	H36	1.093901
C13	C15	1.521662
C14	H38	1.103978
C14	H37	1.095217
C15	H40	1.091360
C15	H41	1.090383
C15	H39	1.091424

Total SCF energy

	Value	Units
Total Energy	-677.20331931	Eh
Nuclear Repulsion	1201.77345178	Eh
Electronic Energy	-1878.97677109	Eh
One Electron Energy	-3301.77932912	Eh
Two Electron Energy	1422.80255802	Eh
Potential Energy	-1351.03205279	Eh
Kinetic Energy	673.82873348	Eh
Virial Ratio	2.00500808
Dispersion correction	-0.021088230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59558	-2.81188	-0.21630
y	-8.85270	9.74104	0.88834
z	-3.36956	3.85923	0.48967
μ [Debye]			2.63625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20331931	Eh
Final Single Point Energy	-677.22440754
Nuclear Repulsion	1201.77345178	Eh
Dispersion correction	-0.021088230	Eh

Report data

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