SP_ts0-9bbeckm

Title:	SP_ts0-9bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337681
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C6H9N2O2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts0-9bbeckm
C	0.282302	0.089094	-1.367978
N	1.407168	0.274479	-1.762731
O	2.384586	0.944048	0.083443
H	3.097351	0.297329	0.296850
H	2.819825	1.789589	-0.071805
O	4.257460	-0.897180	0.694753
H	4.983368	-1.185761	0.133786
H	4.509368	-1.098763	1.600910
C	-0.865185	0.011109	-0.506698
C	-0.701841	0.388651	0.831715
C	-2.101389	-0.427926	-0.989517
C	-1.832822	0.301290	1.640518
H	0.255707	0.730458	1.207808
C	-3.150861	-0.470342	-0.076628
H	-2.250719	-0.723218	-2.022177
N	-3.021910	-0.116090	1.203471
H	-1.773943	0.579325	2.688253
H	-4.135545	-0.803375	-0.389189
H	0.380520	-0.164706	-2.559374

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	N2	1.206450
C1	H19	1.222083
C1	C9	1.436876
N2	H19	1.371689
O3	H4	0.985810
O3	H5	0.963574
O6	H8	0.961880
O6	H7	0.961720
C9	C10	1.400203
C9	C11	1.397879
C10	H13	1.084055
C10	C12	1.393166
C11	H15	1.084382
C11	C14	1.391602
C12	N16	1.333846
C12	H17	1.085596
C14	N16	1.334457
C14	H18	1.085453

Total SCF energy

	Value	Units
Total Energy	-493.68525073942186	Eh
Nuclear Repulsion	479.83571330555606	Eh
Electronic Energy	-973.52094170207886	Eh
One Electron Energy	-1609.80472264976402	Eh
Two Electron Energy	636.28378094768516	Eh
Potential Energy	-985.16279595015158	Eh
Kinetic Energy	491.47754521072966	Eh
Virial Ratio	2.00449197638876
Dispersion correction	-0.005318569	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-493.68525074	Eh
Final Single Point Energy	-493.69056931
Nuclear Repulsion	479.83571331	Eh
Dispersion correction	-0.005318569	Eh

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