dodine_CONF29_gas

Title:	dodine_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402010
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_CONF29_gas
N	-1.887959	2.179018	0.975569
N	0.096729	2.596339	-0.275219
N	0.192928	1.759872	1.864367
C	-1.302538	-2.024309	0.559952
C	0.082010	-2.539335	0.176048
C	-1.881606	-1.005058	-0.413672
C	1.192847	-1.506939	0.331877
C	-3.223334	-0.454566	0.050432
C	2.567002	-2.035608	-0.057359
C	-3.851583	0.560312	-0.902293
C	3.673488	-1.004028	0.128593
C	-3.020668	1.801049	-1.225990
C	5.073817	-1.516396	-0.197232
C	-2.735269	2.735163	-0.044426
C	5.267627	-1.900353	-1.658070
C	-0.626470	2.191134	0.833522
H	-1.258373	-1.579924	1.560853
H	-1.991770	-2.870474	0.640597
H	0.062550	-2.900873	-0.857901
H	0.326979	-3.409778	0.792653
H	-1.990306	-1.469930	-1.400799
H	-1.175199	-0.182399	-0.544140
H	1.218599	-1.175855	1.377536
H	0.969207	-0.617694	-0.266812
H	-3.924729	-1.286741	0.174883
H	-3.098574	-0.001040	1.035232
H	2.798079	-2.926085	0.537894
H	2.535556	-2.369517	-1.098759
H	-4.090314	0.058745	-1.846195
H	-4.811839	0.883032	-0.487019
H	3.658720	-0.653165	1.166017
H	3.457123	-0.125651	-0.490189
H	-3.565157	2.381714	-1.977315
H	-2.081742	1.507391	-1.705393
H	5.301083	-2.376122	0.440506
H	5.802606	-0.746082	0.068296
H	-2.344323	3.685298	-0.448049
H	-3.689784	2.997729	0.420762
H	6.297745	-2.198574	-1.854255
H	4.629923	-2.734606	-1.951054
H	5.036697	-1.063017	-2.319447
H	0.980756	3.032328	-0.069541
H	-0.422047	3.093157	-0.979193
H	0.943980	1.151073	1.575640
H	-0.347150	1.357340	2.613601

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	1.437923
N1	C16	1.269519
N2	H42	1.006923
N2	H43	1.005751
N2	C16	1.384382
N3	H44	1.008999
N3	C16	1.385656
N3	H45	1.007506
C4	H18	1.094322
C4	H17	1.096007
C4	C6	1.523856
C4	C5	1.526305
C5	H19	1.095509
C5	C7	1.524494
C5	H20	1.094478
C6	C8	1.522717
C6	H21	1.096513
C6	H22	1.092154
C7	H23	1.097125
C7	C9	1.522924
C7	H24	1.095080
C8	H26	1.091367
C8	H25	1.095426
C8	C10	1.527206
C9	H27	1.095752
C9	H28	1.094074
C9	C11	1.524154
C10	H30	1.094848
C10	H29	1.095223
C10	C12	1.527949
C11	H31	1.095250
C11	H32	1.096016
C11	C13	1.526304
C12	C14	1.533008
C12	H33	1.094591
C12	H34	1.094369
C13	C15	1.522837
C13	H35	1.094298
C13	H36	1.093171
C14	H38	1.093819
C14	H37	1.103860
C15	H39	1.090214
C15	H40	1.090176
C15	H41	1.091732

Total SCF energy

	Value	Units
Total Energy	-677.20153851	Eh
Nuclear Repulsion	1176.07018185	Eh
Electronic Energy	-1853.27172036	Eh
One Electron Energy	-3249.91971518	Eh
Two Electron Energy	1396.64799483	Eh
Potential Energy	-1351.03025447	Eh
Kinetic Energy	673.82871596	Eh
Virial Ratio	2.00500546
Dispersion correction	-0.020356806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.46796	-7.72163	0.74633
y	-9.90649	10.07193	0.16544
z	-5.62520	5.16962	-0.45558
μ [Debye]			2.26196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20153851	Eh
Final Single Point Energy	-677.22189532
Nuclear Repulsion	1176.07018185	Eh
Dispersion correction	-0.020356806	Eh

Report data

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