dodine_CONF15_gas

Title:	dodine_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402047
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_CONF15_gas
N	-0.192486	1.689870	-0.126780
N	-0.394599	3.899073	0.739399
N	1.080231	2.389848	1.652309
C	-1.762699	-2.364743	1.064399
C	-0.284328	-1.982435	1.030016
C	-2.491895	-2.244510	-0.276831
C	0.573105	-2.874704	0.137392
C	-2.301401	-0.906249	-0.987196
C	2.011156	-2.380070	-0.008610
C	-2.769989	0.294481	-0.174845
C	2.144925	-1.192308	-0.958912
C	-2.552681	1.638225	-0.864422
C	3.561994	-0.630923	-1.053674
C	-1.090745	1.926864	-1.221684
C	4.000854	0.133035	0.189550
C	0.117523	2.617034	0.684258
H	-2.266673	-1.740925	1.807823
H	-1.865828	-3.392726	1.426770
H	0.112132	-2.033202	2.049792
H	-0.184353	-0.936085	0.726502
H	-3.559444	-2.420447	-0.110450
H	-2.164457	-3.044855	-0.946343
H	0.127789	-2.955940	-0.859743
H	0.570923	-3.889601	0.547459
H	-1.245611	-0.786087	-1.245275
H	-2.840395	-0.930943	-1.940170
H	2.404053	-2.126878	0.982069
H	2.642515	-3.194098	-0.378755
H	-3.835211	0.182311	0.052265
H	-2.254855	0.313310	0.787535
H	1.461011	-0.386739	-0.671633
H	1.823336	-1.517992	-1.953639
H	-2.930291	2.430375	-0.209740
H	-3.147569	1.690516	-1.782165
H	3.622357	0.038866	-1.915219
H	4.266589	-1.444149	-1.255586
H	-0.789545	1.272685	-2.043488
H	-1.027602	2.946920	-1.636694
H	5.019861	0.507999	0.087831
H	3.353237	0.993609	0.366252
H	3.975724	-0.492543	1.083095
H	0.264016	4.615490	0.996373
H	-0.983600	4.172049	-0.028401
H	0.865533	2.762960	2.563636
H	1.347153	1.419021	1.690926

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	1.435914
N1	C16	1.270245
N2	H43	1.005463
N2	C16	1.381642
N2	H42	1.006510
N3	C16	1.384031
N3	H45	1.007593
N3	H44	1.007881
C4	H18	1.094850
C4	C5	1.527391
C4	H17	1.093535
C4	C6	1.531366
C5	H20	1.094059
C5	C7	1.525815
C5	H19	1.095309
C6	H21	1.094668
C6	C8	1.527039
C6	H22	1.093624
C7	C9	1.527734
C7	H24	1.094612
C7	H23	1.095073
C8	C10	1.523562
C8	H25	1.093497
C8	H26	1.095118
C9	H28	1.094652
C9	H27	1.095408
C9	C11	1.527006
C10	H30	1.091738
C10	C12	1.525905
C10	H29	1.094924
C11	C13	1.527160
C11	H32	1.094976
C11	H31	1.095084
C12	H33	1.094851
C12	C14	1.532386
C12	H34	1.094933
C13	H36	1.094787
C13	H35	1.092941
C13	C15	1.523757
C14	H38	1.103057
C14	H37	1.092718
C15	H41	1.091055
C15	H39	1.090559
C15	H40	1.091430

Total SCF energy

	Value	Units
Total Energy	-677.20097420	Eh
Nuclear Repulsion	1215.59338315	Eh
Electronic Energy	-1892.79435734	Eh
One Electron Energy	-3329.52148706	Eh
Two Electron Energy	1436.72712971	Eh
Potential Energy	-1351.02012631	Eh
Kinetic Energy	673.81915211	Eh
Virial Ratio	2.00501889
Dispersion correction	-0.021903337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64659	-2.78112	-0.13454
y	-8.37738	9.46195	1.08457
z	-1.75504	2.09723	0.34219
μ [Debye]			2.91087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2009742	Eh
Final Single Point Energy	-677.22287753
Nuclear Repulsion	1215.59338315	Eh
Dispersion correction	-0.021903337	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License