SP_sm1-9beckm

Title:	SP_sm1-9beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337784
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C7H9N2O
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm1-9beckm
C	-0.433177	1.459370	0.217862
N	0.441305	2.375420	0.045546
O	1.824036	1.745507	-0.279028
H	1.767695	0.871275	-0.724932
H	2.274452	2.408400	-0.832587
C	-1.794270	1.997979	0.545306
H	-2.505804	1.648601	-0.208280
H	-2.102034	1.593680	1.513718
H	-1.800072	3.087796	0.578196
C	-0.204491	-0.003744	0.104919
C	-0.925782	-0.749689	-0.829761
C	0.712217	-0.655354	0.937721
C	-0.678407	-2.120061	-0.900661
H	-1.651956	-0.291616	-1.492834
C	0.862898	-2.034484	0.786980
H	1.264878	-0.123552	1.706055
H	-1.212497	-2.734505	-1.619248
H	1.551726	-2.581356	1.424076
N	0.193247	-2.752749	-0.114108

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	1.485179
C1	C6	1.499964
C1	N2	1.278108
N2	O3	1.553732
O3	H5	0.974027
O3	H4	0.982999
C6	H9	1.090329
C6	H7	1.093726
C6	H8	1.093617
C10	C12	1.399467
C10	C11	1.396539
C11	C13	1.394324
C11	H14	1.084816
C12	H16	1.085626
C12	C15	1.395502
C13	H17	1.085892
C13	N19	1.333694
C15	N19	1.332778
C15	H18	1.086022

Total SCF energy

	Value	Units
Total Energy	-456.56646734660467	Eh
Nuclear Repulsion	507.10535803933465	Eh
Electronic Energy	-963.67181489058294	Eh
One Electron Energy	-1610.53581046557224	Eh
Two Electron Energy	646.86399557498930	Eh
Potential Energy	-910.98617425806924	Eh
Kinetic Energy	454.41970691146463	Eh
Virial Ratio	2.00472417987708
Dispersion correction	-0.006210869	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-456.56646735	Eh
Final Single Point Energy	-456.57267822
Nuclear Repulsion	507.10535804	Eh
Dispersion correction	-0.006210869	Eh

Report data

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