SP_prod2-9beckm

Title:	SP_prod2-9beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337856
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C8H9N2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_prod2-9beckm
C	-0.256977	0.102665	0.802324
N	-0.378449	0.162914	1.943383
C	-0.493918	0.232648	3.380191
H	-1.390849	-0.335403	3.639565
H	-0.670058	1.286141	3.611492
C	0.756822	-0.309582	4.063354
H	0.615368	-0.216284	5.141897
H	0.913394	-1.363842	3.828048
H	1.642744	0.263056	3.782533
C	-0.111311	0.036130	-0.613083
C	0.086171	1.215136	-1.342082
C	-0.166763	-1.204341	-1.259375
C	0.221906	1.085163	-2.721437
H	0.133153	2.186408	-0.863696
C	-0.016259	-1.198452	-2.643613
H	-0.318846	-2.130584	-0.717662
H	0.377164	1.963849	-3.339536
H	-0.049410	-2.130055	-3.199752
N	0.172824	-0.086938	-3.356489

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C10	1.424438
C1	N2	1.149087
N2	C3	1.443126
C3	H5	1.092874
C3	H4	1.092905
C3	C6	1.524820
C6	H9	1.091619
C6	H7	1.091773
C6	H8	1.091489
C10	C12	1.399834
C10	C11	1.400176
C11	H14	1.083711
C11	C13	1.392098
C12	C15	1.392408
C12	H16	1.083747
C13	H17	1.085468
C13	N19	1.333987
C15	N19	1.333945
C15	H18	1.085483

Total SCF energy

	Value	Units
Total Energy	-419.50915234606788	Eh
Nuclear Repulsion	452.80008075751834	Eh
Electronic Energy	-872.30923248688771	Eh
One Electron Energy	-1449.86234376320454	Eh
Two Electron Energy	577.55311127631683	Eh
Potential Energy	-836.92948972594218	Eh
Kinetic Energy	417.42033737987424	Eh
Virial Ratio	2.00500410444614
Dispersion correction	-0.004480652	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-419.50915235	Eh
Final Single Point Energy	-419.513633
Nuclear Repulsion	452.80008076	Eh
Dispersion correction	-0.004480652	Eh

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