dodine_CONF648_gas

Title:	dodine_CONF648_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401963
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_CONF648_gas
N	-0.410904	1.820692	-0.678299
N	1.440931	3.181740	-0.078605
N	1.298432	2.223070	-2.165218
C	-1.735052	-2.745748	-0.736430
C	-0.416373	-3.489489	-0.524061
C	-2.428277	-2.279130	0.552214
C	0.707484	-2.698373	0.139678
C	-2.145264	-0.836059	0.974273
C	1.184621	-1.498965	-0.671846
C	-2.745712	0.192794	0.022536
C	2.409560	-0.801989	-0.085950
C	-2.558180	1.641837	0.457637
C	2.199273	-0.219418	1.307160
C	-1.101990	2.085740	0.552845
C	3.367276	0.640984	1.766552
C	0.699228	2.383755	-0.926592
H	-2.404842	-3.421172	-1.274707
H	-1.582098	-1.899111	-1.410843
H	-0.061962	-3.855986	-1.493393
H	-0.617152	-4.383202	0.075680
H	-2.155699	-2.955694	1.368901
H	-3.511144	-2.385905	0.435987
H	1.554623	-3.373659	0.302223
H	0.391606	-2.380189	1.137475
H	-2.556721	-0.676863	1.976851
H	-1.067571	-0.677465	1.064603
H	1.422053	-1.837060	-1.686763
H	0.381849	-0.762933	-0.777747
H	-2.318046	0.076658	-0.974902
H	-3.818110	-0.004773	-0.077659
H	2.707289	0.007269	-0.761070
H	3.256487	-1.497228	-0.062690
H	-3.035539	1.805796	1.429322
H	-3.073117	2.292850	-0.253815
H	2.035610	-1.025777	2.026754
H	1.283997	0.379599	1.309049
H	-1.096409	3.153586	0.829089
H	-0.621599	1.561289	1.391335
H	3.213004	1.020859	2.777185
H	4.301294	0.076042	1.768154
H	3.495616	1.501025	1.108242
H	1.953644	3.929419	-0.514930
H	0.993553	3.457418	0.778182
H	2.289301	2.039069	-2.132757
H	0.808500	1.542461	-2.723514

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	1.436512
N1	C16	1.269284
N2	H43	1.005102
N2	H42	1.006120
N2	C16	1.380574
N3	H44	1.008331
N3	C16	1.385301
N3	H45	1.007450
C4	H18	1.093171
C4	H17	1.092959
C4	C5	1.528779
C4	C6	1.535870
C5	H20	1.094863
C5	H19	1.095231
C5	C7	1.526260
C6	H21	1.094996
C6	H22	1.094308
C6	C8	1.529929
C7	H24	1.093901
C7	H23	1.095480
C7	C9	1.524733
C8	H25	1.095355
C8	H26	1.093039
C8	C10	1.524756
C9	H28	1.094258
C9	C11	1.526278
C9	H27	1.095782
C10	C12	1.524535
C10	H29	1.091452
C10	H30	1.095038
C11	H31	1.095138
C11	H32	1.095985
C11	C13	1.524587
C12	C14	1.525321
C12	H33	1.094955
C12	H34	1.093225
C13	H36	1.093872
C13	H35	1.093076
C13	C15	1.521698
C14	H37	1.103013
C14	H38	1.099495
C15	H41	1.090648
C15	H39	1.090635
C15	H40	1.091582

Total SCF energy

	Value	Units
Total Energy	-677.19972152	Eh
Nuclear Repulsion	1236.28505895	Eh
Electronic Energy	-1913.48478046	Eh
One Electron Energy	-3370.73209147	Eh
Two Electron Energy	1457.24731101	Eh
Potential Energy	-1351.02535809	Eh
Kinetic Energy	673.82563658	Eh
Virial Ratio	2.00500736
Dispersion correction	-0.023728907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56693	-0.90179	0.66514
y	-7.89379	8.57283	0.67905
z	5.42349	-5.30609	0.11740
μ [Debye]			2.43443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.19972152	Eh
Final Single Point Energy	-677.22345042
Nuclear Repulsion	1236.28505895	Eh
Dispersion correction	-0.023728907	Eh

Report data

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