/CRN_T ts27

Title:	/CRN_T ts27
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334729
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 ts27
O	-3.286609	0.143882	0.272271
O	-3.222428	-1.174005	0.011296
O	-2.907500	-1.860433	1.090152
C	0.443730	-0.532896	0.047811
C	0.669795	0.813311	-0.103353
C	-0.880254	-0.963973	0.167518
H	-1.668266	-0.176175	0.396865
H	-1.102584	-2.029615	0.328690
H	-2.311794	-1.226610	-0.576721
C	1.579811	-1.502603	0.091776
H	2.185180	-1.373697	1.001691
H	2.254964	-1.389630	-0.768396
H	1.206689	-2.533805	0.092840
C	2.060297	1.314714	-0.180311
H	2.690994	0.872688	0.603408
H	2.110252	2.408227	-0.116866
H	2.503634	1.010308	-1.142752
C	-0.393561	1.825609	-0.261058
H	-1.419467	1.435002	-0.254528
H	-0.229897	2.344716	-1.218950
H	-0.282985	2.594984	0.518617

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	O2	1.345011
O2	H9	1.085258
O2	O3	1.316926
C4	C5	1.373401
C4	C10	1.494304
C4	C6	1.397530
C5	C14	1.480143
C5	C18	1.476599
C6	H7	1.137624
C6	H8	1.100455
C10	H11	1.100469
C10	H13	1.096631
C10	H12	1.099314
C14	H16	1.096491
C14	H17	1.102498
C14	H15	1.098809
C18	H20	1.101733
C18	H19	1.097770
C18	H21	1.100935

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208842.7253162975	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2088427253163E6	Eh
Nuclear Repulsion	NaN

Report data

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