dodine_CONF709_gas

Title:	dodine_CONF709_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401956
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_CONF709_gas
N	-0.760100	2.223252	-0.642917
N	0.847834	3.086913	0.874887
N	1.380642	2.709879	-1.334876
C	-1.820282	-3.151265	0.433178
C	-0.357698	-2.932748	0.816961
C	-2.415816	-2.088004	-0.489071
C	0.616661	-3.025360	-0.353708
C	-2.402508	-0.683291	0.100142
C	2.050294	-2.651708	0.019581
C	-3.000757	0.360890	-0.832899
C	2.278434	-1.147994	0.136946
C	-3.111222	1.752918	-0.217642
C	3.665465	-0.789017	0.655110
C	-1.799127	2.282279	0.349799
C	3.940485	0.707661	0.629954
C	0.401265	2.647761	-0.357585
H	-2.419860	-3.197227	1.347792
H	-1.921500	-4.133055	-0.040527
H	-0.073725	-3.681881	1.562698
H	-0.251165	-1.967542	1.319787
H	-3.446920	-2.368785	-0.725178
H	-1.888565	-2.081219	-1.448032
H	0.287540	-2.382300	-1.176119
H	0.592261	-4.046616	-0.745760
H	-2.942146	-0.686927	1.055228
H	-1.373499	-0.395304	0.330130
H	2.320674	-3.140851	0.962294
H	2.740154	-3.050106	-0.730589
H	-2.388069	0.421766	-1.735025
H	-3.996500	0.038657	-1.154673
H	1.525972	-0.697061	0.792078
H	2.123378	-0.688598	-0.846055
H	-3.858331	1.748820	0.582737
H	-3.474420	2.449701	-0.977537
H	4.425092	-1.308659	0.063035
H	3.774748	-1.163673	1.677028
H	-1.972497	3.309611	0.709279
H	-1.543690	1.693958	1.244328
H	4.901227	0.950514	1.084527
H	3.971379	1.077457	-0.398177
H	3.166781	1.263324	1.163686
H	1.543405	3.813509	0.852344
H	0.138606	3.248264	1.568492
H	2.286992	2.376532	-1.044267
H	1.071665	2.268953	-2.186088

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	1.438244
N1	C16	1.269012
N2	H43	1.005050
N2	H42	1.006116
N2	C16	1.382485
N3	H44	1.008486
N3	C16	1.384968
N3	H45	1.007196
C4	C5	1.527806
C4	H17	1.094589
C4	H18	1.094785
C4	C6	1.528309
C5	H20	1.093529
C5	H19	1.094516
C5	C7	1.525916
C6	C8	1.523341
C6	H21	1.094422
C6	H22	1.094370
C7	C9	1.527830
C7	H23	1.094626
C7	H24	1.094196
C8	H26	1.093019
C8	H25	1.097001
C8	C10	1.522755
C9	H28	1.094250
C9	H27	1.095935
C9	C11	1.525444
C10	C12	1.525938
C10	H29	1.092211
C10	H30	1.094932
C11	H32	1.096074
C11	H31	1.094869
C11	C13	1.523553
C12	C14	1.524403
C12	H33	1.094895
C12	H34	1.093096
C13	H35	1.094355
C13	H36	1.093904
C13	C15	1.521944
C14	H38	1.100705
C14	H37	1.102132
C15	H41	1.091902
C15	H39	1.090247
C15	H40	1.093049

Total SCF energy

	Value	Units
Total Energy	-677.20332147	Eh
Nuclear Repulsion	1187.49891896	Eh
Electronic Energy	-1864.70224043	Eh
One Electron Energy	-3272.99495943	Eh
Two Electron Energy	1408.29271901	Eh
Potential Energy	-1351.02739463	Eh
Kinetic Energy	673.82407316	Eh
Virial Ratio	2.00501503
Dispersion correction	-0.019994377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.06994	-2.36712	0.70282
y	-9.31259	9.67559	0.36299
z	3.10285	-2.53471	0.56813
μ [Debye]			2.47547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20332147	Eh
Final Single Point Energy	-677.22331584
Nuclear Repulsion	1187.49891896	Eh
Dispersion correction	-0.019994377	Eh

Report data

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