SP_ts6-1bbeckm

Title:	SP_ts6-1bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337604
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H12NO3
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

20
SP_ts6-1bbeckm
C	-0.358690	0.170997	1.100235
N	0.173083	0.944785	0.348843
C	-2.000117	0.634391	0.723502
H	-2.364152	0.667206	1.753335
H	-2.008754	1.611825	0.238821
O	2.255880	0.431589	0.576984
H	2.554084	0.207626	-0.334453
H	2.699634	1.252241	0.818526
O	3.032065	-0.306475	-1.912750
H	3.151826	0.277049	-2.667849
H	3.669571	-1.020064	-2.012917
C	-0.160209	-0.935630	2.059073
H	-0.452488	-0.604114	3.058924
H	-0.789738	-1.778528	1.764615
H	0.895793	-1.206658	2.043138
O	-2.518814	-0.380552	0.037844
C	-2.478717	-0.265921	-1.394611
H	-1.439271	-0.197265	-1.731583
H	-2.941193	-1.170871	-1.780965
H	-3.042815	0.614945	-1.711906

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	C12	1.477629
C1	N2	1.202547
C1	C3	1.746695
C3	H4	1.092774
C3	H5	1.091040
C3	O16	1.330144
O6	H7	0.984785
O6	H8	0.963706
O9	H11	0.962110
O9	H10	0.961778
C12	H15	1.090344
C12	H13	1.093175
C12	H14	1.092469
O16	C17	1.437594
C17	H18	1.094857
C17	H19	1.087239
C17	H20	1.093073

Total SCF energy

	Value	Units
Total Energy	-439.78986350278120	Eh
Nuclear Repulsion	389.42398519448113	Eh
Electronic Energy	-829.21389608534287	Eh
One Electron Energy	-1360.56000663859595	Eh
Two Electron Energy	531.34611055325308	Eh
Potential Energy	-877.61472739147189	Eh
Kinetic Energy	437.82486388869074	Eh
Virial Ratio	2.00448809507217
Dispersion correction	-0.005524245	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-439.7898635	Eh
Final Single Point Energy	-439.79538775
Nuclear Repulsion	389.42398519	Eh
Dispersion correction	-0.005524245	Eh

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