/CRN_T ts161

Title:	/CRN_T ts161
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335109
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 ts161
O	-1.642674	0.554903	1.274779
O	-2.080278	1.582960	0.552490
O	-1.990416	1.260606	-0.792457
C	0.962734	-0.400574	-1.459167
C	0.325034	-0.943291	-0.448550
C	0.329296	1.338568	1.859773
H	1.421272	1.403070	1.845904
H	-0.093731	1.216270	2.858763
H	-0.181838	2.119149	1.278560
C	1.609644	0.112998	-2.458515
H	-1.044972	1.060055	-0.917514
H	2.419597	-0.438927	-2.945965
H	1.360490	1.104718	-2.849000
C	-0.908445	-1.765155	-0.621881
H	-1.200706	-1.831428	-1.676018
H	-1.719220	-1.285354	-0.052730
H	-0.745095	-2.781745	-0.235409
C	0.810298	-0.681637	0.916109
H	-0.007428	0.227920	1.228955
H	1.866716	-0.417108	0.988099
H	0.509722	-1.435998	1.653775

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	1.330451
O2	O3	1.385955
O3	H11	0.974538
C4	C10	1.296513
C4	C5	1.312459
C5	C18	1.471815
C5	C14	1.492305
C6	H19	1.320928
C6	H7	1.093967
C6	H9	1.099260
C6	H8	1.091737
C10	H13	1.094562
C10	H12	1.094646
C14	H17	1.099773
C14	H15	1.095908
C14	H16	1.100681
C18	H19	1.262475
C18	H20	1.091411
C18	H21	1.097067

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208783.1527815764	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20878315278158E6	Eh
Nuclear Repulsion	NaN

Report data

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