dodine_CONF898_gas

Title:	dodine_CONF898_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401934
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_CONF898_gas
N	-2.214346	3.512135	1.268362
N	-3.479703	5.281301	0.306205
N	-1.217283	5.494979	0.663889
C	0.776676	-0.491880	-0.831514
C	1.612063	-0.973310	-2.016283
C	-0.546109	-1.231455	-0.665366
C	2.016210	-2.445459	-1.984364
C	-1.410452	-0.713688	0.482305
C	2.841822	-2.841734	-0.766682
C	-1.919749	0.710652	0.294723
C	3.332429	-4.282550	-0.824579
C	-2.838181	1.166961	1.419168
C	4.176951	-4.684368	0.377956
C	-3.324138	2.599953	1.245289
C	4.661620	-6.125069	0.309362
C	-2.329477	4.675833	0.775402
H	0.586786	0.576343	-0.963782
H	1.354222	-0.574612	0.094992
H	2.517260	-0.361013	-2.079889
H	1.056929	-0.781540	-2.940084
H	-0.349954	-2.295216	-0.500203
H	-1.113665	-1.173627	-1.601467
H	2.591607	-2.664973	-2.889377
H	1.127537	-3.081758	-2.042476
H	-2.266765	-1.384364	0.607516
H	-0.844268	-0.776027	1.418436
H	3.701521	-2.168032	-0.676272
H	2.254276	-2.701135	0.146497
H	-1.084570	1.411091	0.226761
H	-2.454066	0.778573	-0.660929
H	3.914919	-4.430889	-1.740661
H	2.472337	-4.956410	-0.905951
H	-2.314000	1.090149	2.376022
H	-3.706346	0.502949	1.484351
H	3.597816	-4.536632	1.294403
H	5.036923	-4.012177	0.455715
H	-3.905863	2.648583	0.307077
H	-4.033378	2.829371	2.052280
H	5.268687	-6.386660	1.176352
H	3.824010	-6.823478	0.271592
H	5.269199	-6.296105	-0.580946
H	-4.284560	4.685800	0.214155
H	-3.355392	5.891859	-0.484413
H	-0.414628	5.083889	1.113037
H	-1.365223	6.449537	0.953818

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	C14	1.436749
N1	C16	1.269038
N2	C16	1.381940
N2	H43	1.006634
N2	H42	1.005430
N3	C16	1.385789
N3	H45	1.008527
N3	H44	1.007464
C4	H17	1.093002
C4	H18	1.094905
C4	C5	1.527522
C4	C6	1.524577
C5	C7	1.526950
C5	H20	1.094695
C5	H19	1.094685
C6	H21	1.094232
C6	C8	1.527194
C6	H22	1.096243
C7	C9	1.523620
C7	H23	1.094676
C7	H24	1.094529
C8	H26	1.095806
C8	H25	1.094877
C8	C10	1.524242
C9	H28	1.094931
C9	H27	1.095961
C9	C11	1.523154
C10	H30	1.096986
C10	H29	1.092134
C10	C12	1.521878
C11	H31	1.095676
C11	H32	1.095658
C11	C13	1.523406
C12	C14	1.523107
C12	H33	1.093725
C12	H34	1.094930
C13	C15	1.521588
C13	H35	1.094120
C13	H36	1.094276
C14	H38	1.098585
C14	H37	1.104993
C15	H40	1.091234
C15	H39	1.090244
C15	H41	1.091354

Total SCF energy

	Value	Units
Total Energy	-677.20463686	Eh
Nuclear Repulsion	1073.51580547	Eh
Electronic Energy	-1750.72044233	Eh
One Electron Energy	-3045.17759170	Eh
Two Electron Energy	1294.45714937	Eh
Potential Energy	-1351.03153654	Eh
Kinetic Energy	673.82689968	Eh
Virial Ratio	2.00501277
Dispersion correction	-0.015880972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10855	-12.59003	-0.48148
y	-22.01138	22.87699	0.86561
z	-3.76658	3.44513	-0.32145
μ [Debye]			2.64694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20463686	Eh
Final Single Point Energy	-677.22051783
Nuclear Repulsion	1073.51580547	Eh
Dispersion correction	-0.015880972	Eh

Report data

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