/CRN_T ts527

Title:	/CRN_T ts527
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335085
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 ts527
O	-1.326244	2.047680	0.718568
O	-1.314895	1.182321	-0.351715
C	-1.144587	-0.112775	0.035582
C	-1.290441	-0.955410	-1.189259
H	-0.814150	-0.475017	-2.054852
H	-2.354087	-1.086428	-1.417541
H	-0.813046	-1.918228	-0.969320
C	-1.961172	-0.541566	1.206789
H	-3.020883	-0.530182	0.924614
H	-1.800190	0.153866	2.036293
H	-1.638088	-1.548280	1.490105
O	0.559635	-1.615738	0.718547
O	0.277709	-0.258268	0.518257
C	1.300758	0.429784	-0.215469
C	1.220530	1.839474	-0.059166
H	-0.360884	2.319598	0.690123
H	1.003675	0.457790	-1.303618
H	2.058569	2.284381	-0.627182
C	2.619550	-0.286533	-0.072237
H	2.498362	-1.327511	-0.379506
H	2.925074	-0.287377	0.980228
H	3.374809	0.228419	-0.679241

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	H16	1.003328
O1	O2	1.376401
O2	C3	1.362453
C3	C8	1.490771
C3	C4	1.493835
C3	O13	1.508996
C4	H7	1.096949
C4	H6	1.095728
C4	H5	1.098581
C8	H9	1.096696
C8	H11	1.094588
C8	H10	1.094356
O12	O13	1.400829
O13	C14	1.434712
C14	C15	1.420596
C14	H17	1.128323
C14	C19	1.507594
C15	H18	1.105845
C19	H22	1.097290
C19	H20	1.092124
C19	H21	1.095914

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406088.377080564	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40608837708056E6	Eh
Nuclear Repulsion	NaN

Report data

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