dodine_CONF53_gas

Title:	dodine_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401976
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_CONF53_gas
N	-3.022456	3.890189	1.313013
N	-4.075770	5.968492	0.858368
N	-2.631554	5.730450	2.637461
C	0.333853	-1.656573	-0.392216
C	1.801380	-1.875824	-0.737141
C	-0.085870	-0.193428	-0.450899
C	2.230391	-3.335808	-0.663718
C	-1.550516	0.034698	-0.099452
C	3.698328	-3.550199	-1.010267
C	-1.944657	1.505618	-0.117178
C	4.131265	-5.009050	-0.939858
C	-3.405591	1.744881	0.235486
C	5.598346	-5.220840	-1.292489
C	-3.768787	3.223190	0.279884
C	6.023955	-6.680392	-1.223694
C	-3.247793	5.114032	1.559824
H	0.134315	-2.050040	0.610471
H	-0.291740	-2.243343	-1.073794
H	2.424886	-1.280609	-0.060991
H	1.999152	-1.489739	-1.743062
H	0.112520	0.201943	-1.453140
H	0.542532	0.390962	0.229972
H	1.606845	-3.932335	-1.338585
H	2.034880	-3.721038	0.342929
H	-2.183393	-0.527602	-0.795278
H	-1.753586	-0.381630	0.893317
H	3.893329	-3.162586	-2.016144
H	4.321178	-2.953992	-0.334397
H	-1.318808	2.064312	0.583229
H	-1.740144	1.924303	-1.109569
H	3.506818	-5.606749	-1.613025
H	3.940947	-5.396762	0.066970
H	-3.627528	1.301587	1.210741
H	-4.050731	1.240623	-0.491351
H	6.221788	-4.625785	-0.618245
H	5.788150	-4.831519	-2.297348
H	-3.567542	3.656225	-0.712994
H	-4.857031	3.309408	0.433386
H	5.441830	-7.295595	-1.911857
H	7.075914	-6.804926	-1.481646
H	5.881352	-7.087831	-0.221402
H	-4.535936	6.676960	1.404967
H	-4.686959	5.537581	0.186659
H	-2.260077	6.647657	2.443709
H	-1.941020	5.126350	3.053587

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	1.438490
N1	C16	1.268654
N2	H42	1.006206
N2	H43	1.005201
N2	C16	1.381191
N3	H44	1.008367
N3	C16	1.386010
N3	H45	1.007440
C4	H17	1.095451
C4	C5	1.523378
C4	C6	1.523287
C4	H18	1.095543
C5	C7	1.523481
C5	H20	1.095469
C5	H19	1.095545
C6	H21	1.095520
C6	C8	1.523399
C6	H22	1.095439
C7	H24	1.095429
C7	C9	1.523450
C7	H23	1.095491
C8	C10	1.522914
C8	H26	1.095517
C8	H25	1.095851
C9	H27	1.095471
C9	H28	1.095539
C9	C11	1.523364
C10	C12	1.521824
C10	H29	1.092884
C10	H30	1.096341
C11	C13	1.523657
C11	H32	1.095557
C11	H31	1.095597
C12	C14	1.522918
C12	H33	1.094024
C12	H34	1.094885
C13	H35	1.094246
C13	C15	1.521896
C13	H36	1.094229
C14	H37	1.101738
C14	H38	1.102393
C15	H41	1.091298
C15	H39	1.091289
C15	H40	1.090259

Total SCF energy

	Value	Units
Total Energy	-677.20822309	Eh
Nuclear Repulsion	1023.17239957	Eh
Electronic Energy	-1700.38062266	Eh
One Electron Energy	-2944.47901429	Eh
Two Electron Energy	1244.09839164	Eh
Potential Energy	-1351.03702592	Eh
Kinetic Energy	673.82880283	Eh
Virial Ratio	2.00501525
Dispersion correction	-0.014389498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.95641	-17.38894	-0.43253
y	-23.88707	24.88549	0.99842
z	-7.44802	7.36017	-0.08785
μ [Debye]			2.77468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20822309	Eh
Final Single Point Energy	-677.22261259
Nuclear Repulsion	1023.17239957	Eh
Dispersion correction	-0.014389498	Eh

Report data

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