/CRN_T ts403

Title:	/CRN_T ts403
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334605
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 ts403
O	-0.090808	0.175191	1.793886
O	-0.528720	0.292384	-1.178433
C	-1.476759	-0.154234	-0.574144
C	-2.541484	0.729280	-0.021250
H	-2.277317	1.782690	-0.164269
H	-2.663807	0.516170	1.048563
H	-3.496229	0.515391	-0.523238
C	-1.628632	-1.617294	-0.345057
H	-1.130198	-1.826260	0.613158
H	-1.104737	-2.177594	-1.127639
H	-2.679725	-1.924115	-0.276646
O	1.307234	-1.450329	0.823715
O	0.971038	-0.135966	1.048472
C	1.690126	0.612654	0.333248
C	1.375556	2.023632	0.402733
H	0.527600	2.131757	-0.298819
H	2.211270	2.647010	0.067567
H	1.009916	2.284567	1.407215
C	2.497053	-1.013697	-0.544123
H	1.863410	-0.843214	-1.421248
H	2.715393	-2.087316	-0.420174
H	3.449821	-0.480707	-0.643518

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	O13	1.334157
O2	C3	1.209715
C3	C8	1.488654
C3	C4	1.489943
C4	H5	1.095404
C4	H6	1.097670
C4	H7	1.099672
C8	H9	1.100127
C8	H11	1.097094
C8	H10	1.095828
O12	O13	1.375170
O13	C14	1.260581
C14	C15	1.447288
C15	H16	1.105847
C15	H18	1.100347
C15	H17	1.095150
C19	H21	1.102585
C19	H22	1.096232
C19	H20	1.095407

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405900.7940561646	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40590079405616E6	Eh
Nuclear Repulsion	NaN

Report data

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