SP_prod7-0beckm

Title:	SP_prod7-0beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337824
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C6H12N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_prod7-0beckm
C	0.005732	-2.733416	0.188154
N	0.003627	-1.726891	-0.347533
C	0.001137	-0.434602	-0.987392
H	-0.891736	-0.424289	-1.620140
H	0.893858	-0.421054	-1.620293
H	0.007834	-3.688906	0.687349
C	-0.000864	0.727373	0.038270
C	-0.002753	2.006811	-0.813825
H	-0.891788	2.069905	-1.449229
H	-0.004299	2.878508	-0.154781
H	0.886345	2.072783	-1.448839
C	-1.264231	0.664379	0.904311
H	-2.174558	0.691527	0.296737
H	-1.291527	-0.232020	1.534243
H	-1.290331	1.524679	1.577639
C	1.262481	0.668328	0.904630
H	2.172871	0.697999	0.297266
H	1.285925	1.528874	1.577742
H	1.292240	-0.227826	1.534790

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	H6	1.078036
C1	N2	1.140201
N2	C3	1.442025
C3	H5	1.094394
C3	C7	1.549894
C3	H4	1.094394
C7	C8	1.537215
C7	C12	1.533001
C7	C16	1.533006
C8	H10	1.092793
C8	H9	1.094579
C8	H11	1.094573
C12	H14	1.095943
C12	H13	1.094796
C12	H15	1.092780
C16	H19	1.095938
C16	H18	1.092780
C16	H17	1.094797

Total SCF energy

	Value	Units
Total Energy	-290.34257739495825	Eh
Nuclear Repulsion	311.45435950487467	Eh
Electronic Energy	-601.79695002964968	Eh
One Electron Energy	-996.78274783656002	Eh
Two Electron Energy	394.98579780691028	Eh
Potential Energy	-579.08486866087242	Eh
Kinetic Energy	288.74229126591416	Eh
Virial Ratio	2.00554226442558
Dispersion correction	-0.006298970	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-290.34257739	Eh
Final Single Point Energy	-290.34887637
Nuclear Repulsion	311.4543595	Eh
Dispersion correction	-0.006298970	Eh

Report data

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