dodine_CONF712_gas

Title:	dodine_CONF712_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401954
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_CONF712_gas
N	-0.511160	1.605073	0.000199
N	0.045998	3.656344	-1.056654
N	0.862433	1.658645	-1.850432
C	-1.364131	-2.208147	-1.022788
C	-0.414395	-3.347383	-0.656562
C	-1.978327	-1.487240	0.169288
C	0.724395	-2.964241	0.289162
C	-2.906863	-0.354265	-0.249966
C	1.526005	-1.748075	-0.158434
C	-3.367828	0.532901	0.904820
C	2.733923	-1.462546	0.724433
C	-2.271980	1.258667	1.686041
C	3.453324	-0.170920	0.355202
C	-1.439852	2.256129	0.888930
C	4.667719	0.106686	1.229198
C	0.080371	2.286303	-0.895094
H	-2.159366	-2.605223	-1.661860
H	-0.836931	-1.471127	-1.637379
H	0.011648	-3.755949	-1.578458
H	-0.985528	-4.163678	-0.203626
H	-1.176557	-1.076522	0.785166
H	-2.519803	-2.200789	0.801203
H	1.394241	-3.823499	0.395170
H	0.327759	-2.775204	1.291295
H	-2.401261	0.255799	-1.000711
H	-3.790760	-0.774262	-0.741497
H	1.857634	-1.887762	-1.194963
H	0.874951	-0.867849	-0.149315
H	-4.069099	1.279831	0.517166
H	-3.944420	-0.073578	1.611245
H	3.435819	-2.302163	0.674085
H	2.410146	-1.403278	1.769217
H	-1.594979	0.544603	2.160844
H	-2.751989	1.803822	2.504320
H	2.747485	0.661827	0.431818
H	3.763050	-0.215419	-0.694465
H	-2.134848	2.929564	0.356588
H	-0.901809	2.890150	1.608381
H	5.159614	1.039381	0.951786
H	4.386449	0.184802	2.280614
H	5.406238	-0.692440	1.147114
H	0.098367	3.985950	-2.005790
H	-0.631101	4.153227	-0.504633
H	1.750212	2.102579	-2.027260
H	0.969605	0.675204	-1.657871

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	1.440897
N1	C16	1.271036
N2	C16	1.379962
N2	H42	1.006102
N2	H43	1.005029
N3	C16	1.385008
N3	H44	1.008215
N3	H45	1.007830
C4	H18	1.094925
C4	C5	1.527736
C4	H17	1.094752
C4	C6	1.522494
C5	H19	1.094683
C5	H20	1.094386
C5	C7	1.529063
C6	C8	1.523675
C6	H21	1.091252
C6	H22	1.096205
C7	H23	1.094649
C7	C9	1.523805
C7	H24	1.094224
C8	H25	1.091526
C8	H26	1.095114
C8	C10	1.527443
C9	H27	1.097216
C9	H28	1.094875
C9	C11	1.523170
C10	C12	1.529028
C10	H29	1.095427
C10	H30	1.095131
C11	C13	1.523866
C11	H31	1.095513
C11	H32	1.095408
C12	H33	1.092545
C12	H34	1.094159
C12	C14	1.524058
C13	C15	1.521739
C13	H35	1.094325
C13	H36	1.095313
C14	H37	1.104501
C14	H38	1.099583
C15	H39	1.090339
C15	H40	1.091188
C15	H41	1.091215

Total SCF energy

	Value	Units
Total Energy	-677.20264570	Eh
Nuclear Repulsion	1204.03449312	Eh
Electronic Energy	-1881.23713881	Eh
One Electron Energy	-3306.29324953	Eh
Two Electron Energy	1425.05611072	Eh
Potential Energy	-1351.02751903	Eh
Kinetic Energy	673.82487334	Eh
Virial Ratio	2.00501283
Dispersion correction	-0.021024800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97583	-3.75387	0.22195
y	-7.26440	8.22349	0.95910
z	3.62132	-4.01278	-0.39146
μ [Debye]			2.69283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2026457	Eh
Final Single Point Energy	-677.2236705
Nuclear Repulsion	1204.03449312	Eh
Dispersion correction	-0.021024800	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License