/CRN_T ts164

Title:	/CRN_T ts164
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335120
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 ts164
O	-2.171724	1.185035	-0.954012
O	-1.391077	0.186969	-0.975174
O	-1.942097	-0.955803	-0.995934
C	-0.051509	0.197449	0.703241
C	0.874272	-0.087820	-0.362280
C	-0.367013	1.574571	1.090314
H	0.363780	2.313534	0.730692
H	-0.486765	1.679102	2.175918
H	-1.346533	1.820144	0.597533
C	-0.640203	-0.905528	1.454663
H	-1.478845	-1.263054	0.785819
H	-1.059123	-0.594076	2.418424
H	0.024046	-1.766582	1.594104
C	1.318888	-1.497825	-0.608336
H	1.769019	-1.952314	0.282168
H	2.044092	-1.547376	-1.430579
H	0.427123	-2.072095	-0.896304
C	0.741391	0.747937	-1.514163
H	0.239799	1.715645	-1.426508
H	1.364610	0.559363	-2.394912
H	1.767870	0.662726	-0.274675

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	1.267278
O2	O3	1.268850
C4	C6	1.464866
C4	C10	1.458682
C4	C5	1.440063
C5	C14	1.498780
C5	H21	1.170261
C5	C18	1.429329
C6	H8	1.097179
C6	H9	1.123655
C6	H7	1.099752
C10	H13	1.096396
C10	H11	1.130706
C10	H12	1.096053
C14	H15	1.096438
C14	H16	1.097478
C14	H17	1.099070
C18	H20	1.095300
C18	H19	1.093497

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208809.5931659432	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20880959316594E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License