dodine_CONF202_gas

Title:	dodine_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402028
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_CONF202_gas
N	-0.970162	2.080835	0.397015
N	1.063154	2.387530	-0.795212
N	1.060334	2.011145	1.475057
C	-1.657478	-2.353284	1.001711
C	-0.291438	-1.726584	0.731484
C	-2.642650	-2.287678	-0.169588
C	0.493440	-2.387465	-0.398600
C	-2.756945	-0.916941	-0.832448
C	1.661434	-1.546489	-0.906415
C	-3.225250	0.192780	0.101894
C	2.671349	-1.152883	0.164042
C	-3.174093	1.586914	-0.514590
C	3.878309	-0.412466	-0.399419
C	-1.758573	2.078013	-0.805384
C	4.818818	0.096483	0.683025
C	0.294846	2.161105	0.328584
H	-2.095360	-1.858269	1.872465
H	-1.530988	-3.400888	1.293030
H	0.296199	-1.765359	1.652682
H	-0.418428	-0.660640	0.518741
H	-3.628059	-2.604302	0.186076
H	-2.358178	-3.020152	-0.930343
H	-0.168560	-2.592118	-1.244707
H	0.859086	-3.364606	-0.065055
H	-1.789225	-0.655028	-1.270658
H	-3.448569	-0.989468	-1.678005
H	2.172793	-2.089808	-1.707834
H	1.262648	-0.634896	-1.367911
H	-4.250081	-0.022704	0.420031
H	-2.622194	0.207006	1.012384
H	3.015710	-2.049007	0.692556
H	2.186362	-0.520887	0.913133
H	-3.647386	2.296250	0.168727
H	-3.753855	1.612631	-1.442987
H	3.536962	0.431905	-1.010277
H	4.422360	-1.064668	-1.088954
H	-1.322050	1.448599	-1.599376
H	-1.828485	3.087598	-1.233091
H	5.676098	0.622533	0.262045
H	4.302652	0.783337	1.355986
H	5.202445	-0.725300	1.289458
H	1.958677	1.927241	-0.812055
H	0.582549	2.341867	-1.677068
H	1.806376	2.681744	1.576335
H	0.480966	1.961630	2.297750

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	1.269398
N1	C14	1.437833
N2	C16	1.380030
N2	H42	1.007031
N2	H43	1.005354
N3	C16	1.386672
N3	H44	1.008236
N3	H45	1.007444
C4	H18	1.094687
C4	H17	1.093157
C4	C5	1.527037
C4	C6	1.531930
C5	H20	1.094359
C5	H19	1.093356
C5	C7	1.526397
C6	H21	1.094431
C6	H22	1.093705
C6	C8	1.526881
C7	H24	1.095333
C7	C9	1.526213
C7	H23	1.093629
C8	H25	1.094125
C8	H26	1.094792
C8	C10	1.524397
C9	H27	1.094968
C9	H28	1.096818
C9	C11	1.523395
C10	H30	1.092186
C10	H29	1.094497
C10	C12	1.525214
C11	C13	1.523961
C11	H31	1.095879
C11	H32	1.093512
C12	H34	1.094854
C12	C14	1.526249
C12	H33	1.092742
C13	C15	1.521602
C13	H35	1.096644
C13	H36	1.093992
C14	H38	1.098673
C14	H37	1.103240
C15	H40	1.091363
C15	H39	1.090359
C15	H41	1.090989

Total SCF energy

	Value	Units
Total Energy	-677.20223380	Eh
Nuclear Repulsion	1221.50316118	Eh
Electronic Energy	-1898.70539498	Eh
One Electron Energy	-3340.93118668	Eh
Two Electron Energy	1442.22579170	Eh
Potential Energy	-1351.02766505	Eh
Kinetic Energy	673.82543125	Eh
Virial Ratio	2.00501139
Dispersion correction	-0.022689126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50605	-3.73362	0.77243
y	-8.28429	8.50393	0.21964
z	-1.66117	1.38065	-0.28052
μ [Debye]			2.16214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2022338	Eh
Final Single Point Energy	-677.22492292
Nuclear Repulsion	1221.50316118	Eh
Dispersion correction	-0.022689126	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License