/CRN_T ts700

Title:	/CRN_T ts700
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335281
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 ts700
O	-2.687890	0.981632	-0.908449
O	-1.595436	0.363291	-1.419123
C	-1.203260	-0.507689	-0.567390
C	-1.093949	0.881058	1.110138
H	-0.188131	1.413922	0.791140
H	-0.814034	-0.002665	1.696498
H	-2.036300	1.008367	0.254248
C	-2.112258	-1.527260	-0.002103
H	-2.248759	-2.306398	-0.766311
H	-3.072562	-1.048305	0.206539
H	-1.686439	-1.977195	0.899860
O	0.029022	-0.966568	-0.708541
O	0.843090	-0.081765	-1.379198
C	1.893844	0.303516	-0.582612
C	2.385882	1.504427	-0.823733
H	1.900404	2.161329	-1.547215
H	3.295252	1.836419	-0.323677
H	-1.630615	1.538711	1.815071
C	2.406578	-0.699309	0.377432
H	3.338555	-0.336907	0.824236
H	2.595740	-1.656552	-0.127717
H	1.681266	-0.882058	1.180904

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	H7	1.333098
O1	O2	1.355208
O2	C3	1.279788
C3	C8	1.478293
C3	O12	1.322502
C4	H5	1.098275
C4	H6	1.096876
C4	H7	1.279367
C4	H18	1.103380
C8	H11	1.094212
C8	H10	1.093212
C8	H9	1.099865
O12	O13	1.376722
O13	C14	1.373709
C14	C15	1.320010
C14	C19	1.479945
C15	H16	1.091163
C15	H17	1.089600
C19	H20	1.095240
C19	H22	1.097744
C19	H21	1.098759

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406263.103768304	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4062631037683E6	Eh
Nuclear Repulsion	NaN

Report data

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