/CRN_T ts435

Title:	/CRN_T ts435
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334657
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts435
O	0.727336	0.820600	0.999867
O	-0.958803	-0.170614	1.392262
C	-1.722082	-0.090814	0.381086
C	-2.260437	1.264152	0.045438
H	-1.416728	1.948701	-0.115982
H	-2.824292	1.640551	0.909811
H	-2.904081	1.262596	-0.841964
C	-2.019626	-1.177777	-0.418984
H	-1.772446	-2.173432	-0.036163
H	-0.684920	-1.042966	-1.394611
H	-2.845939	-1.109396	-1.131128
O	0.277619	-0.875464	-1.802062
O	0.603213	0.266975	-1.124239
C	1.120676	0.030502	0.073906
C	2.313852	1.306642	0.315659
H	1.997705	2.191439	-0.240266
H	3.022137	0.702145	-0.272028
H	2.725209	1.506315	1.307437
C	1.596053	-1.328966	0.410052
H	2.080875	-1.813444	-0.442558
H	0.694583	-1.885310	0.697262
H	2.250097	-1.272436	1.287206

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.279209
O2	C3	1.269425
C3	C4	1.496135
C3	C8	1.382075
C4	H6	1.098522
C4	H5	1.098412
C4	H7	1.096250
C8	H11	1.092986
C8	H9	1.094979
H10	O12	1.058563
O12	O13	1.367707
O13	C14	1.326363
C14	C19	1.478896
C14	C15	1.763703
C15	H17	1.101118
C15	H16	1.091726
C15	H18	1.092112
C19	H22	1.095613
C19	H21	1.097568
C19	H20	1.093945

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406350.423759589	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40635042375959E6	Eh
Nuclear Repulsion	NaN

Report data

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