/CRN_T ts226

Title:	/CRN_T ts226
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334897
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts226
O	-2.012873	0.342931	-0.334671
O	-2.097500	1.217157	0.722947
O	-0.187981	-1.737682	1.650679
C	0.401135	0.562707	-0.297613
C	-0.763093	-0.051082	-0.613831
C	0.540338	1.967518	0.182105
H	0.996367	2.001583	1.185788
H	-0.415170	2.495328	0.222878
H	1.221913	2.503893	-0.494949
C	1.681598	-0.124424	-0.649057
H	1.636399	-1.210783	-0.489397
H	2.499650	0.266372	-0.027200
H	1.966052	0.051124	-1.699577
C	-0.815565	-1.334767	-1.353581
H	-0.158323	-1.331981	-2.231297
H	-1.847861	-1.527285	-1.668887
H	-0.490368	-2.154936	-0.692808
C	-0.274340	-0.433606	1.706908
H	-1.552161	0.665417	1.407371
H	0.754029	-0.062509	1.877746
H	-1.082245	-2.104975	1.596446

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	C5	1.339824
O1	O2	1.374769
O2	H19	1.034528
O3	C18	1.308141
O3	H21	0.968274
C4	C6	1.490973
C4	C10	1.495074
C4	C5	1.353572
C5	C14	1.482508
C6	H7	1.102951
C6	H9	1.100293
C6	H8	1.092356
C10	H12	1.099381
C10	H11	1.098959
C10	H13	1.102417
C14	H17	1.102294
C14	H16	1.096411
C14	H15	1.096522
C18	H20	1.106545

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209276.8753850001	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.209276875385E6	Eh
Nuclear Repulsion	NaN

Report data

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