/CRN_T ts506

Title:	/CRN_T ts506
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335271
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 ts506
O	0.345439	-0.595728	1.069602
O	-0.342036	0.589861	0.986283
C	-1.544714	0.446104	0.390270
C	-2.138138	1.787808	0.202093
H	-2.223978	2.294140	1.173101
H	-3.130792	1.711884	-0.253412
H	-1.482353	2.397516	-0.433812
C	-2.084699	-0.719292	0.051809
H	-1.594382	-1.661519	0.296522
H	-0.688494	-0.882987	-1.485220
H	-3.074904	-0.731862	-0.402784
O	0.217684	-1.108573	-1.779718
O	0.977666	-0.163085	-1.126076
C	1.402984	-0.621867	0.096258
C	2.265693	0.411128	0.712407
H	1.056600	3.398722	-0.834203
H	1.283871	2.716241	-0.558442
H	2.714371	-0.117932	1.578901
C	1.912216	-2.030403	0.085339
H	2.876191	-2.062935	-0.439591
H	1.205501	-2.677111	-0.444648
H	2.046276	-2.380113	1.115321

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	1.437527
O1	O2	1.373021
O2	C3	1.349937
C3	C4	1.479098
C3	C8	1.328265
C4	H5	1.098452
C4	H7	1.098260
C4	H6	1.094811
C8	H11	1.089643
C8	H9	1.089994
H10	O12	0.979171
O12	O13	1.377958
O13	C14	1.373127
C14	C19	1.497802
C14	C15	1.480197
C15	H18	1.109968
C19	H22	1.095962
C19	H20	1.098116
C19	H21	1.094789

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406072.708448833	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40607270844883E6	Eh
Nuclear Repulsion	NaN

Report data

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