/CRN_T ts118

Title:	/CRN_T ts118
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335068
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 ts118
O	-1.982537	-0.704233	1.366116
O	-1.576250	0.323033	0.591932
O	-2.210984	0.576434	-0.550764
C	-0.282160	0.634109	0.556507
C	0.136380	-0.605324	-1.016752
C	-0.027968	1.997050	0.038559
H	-0.442064	2.131949	-0.965264
H	1.045083	2.213559	0.058593
H	-0.545036	2.701306	0.708172
C	0.475242	0.109918	1.703627
H	0.347040	-0.974161	1.786392
H	0.045767	0.543771	2.619310
H	1.530033	0.390523	1.610679
C	-0.058325	-2.029399	-0.619012
H	0.890035	-2.532385	-0.383764
H	-0.540850	-2.569526	-1.446641
H	-0.753954	-2.084759	0.230850
C	1.281427	-0.148622	-1.536639
H	1.395482	0.891213	-1.853575
H	-0.872965	-0.058789	-1.220757
H	2.146604	-0.805666	-1.677570

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	1.348965
O2	C4	1.331425
O2	O3	1.331486
C4	C6	1.480031
C4	C10	1.471162
C5	C18	1.337906
C5	C14	1.491341
C5	H20	1.165802
C6	H8	1.094859
C6	H7	1.094227
C6	H9	1.100780
C10	H13	1.095428
C10	H12	1.100524
C10	H11	1.094766
C14	H17	1.099650
C14	H16	1.099790
C14	H15	1.098965
C18	H21	1.095491
C18	H19	1.093029

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208864.8357326419	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20886483573264E6	Eh
Nuclear Repulsion	NaN

Report data

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