/CRN_T ts138

Title:	/CRN_T ts138
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335283
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 ts138
O	-0.801884	-0.523660	1.300953
O	-0.955346	-1.085440	-2.087844
O	-0.906485	-1.182953	-3.389120
C	-0.235674	0.265335	2.222234
C	-0.386363	-0.052772	-1.469035
C	0.304060	1.554013	1.708236
H	1.081741	1.372681	0.950734
H	0.737782	2.155363	2.514727
H	-0.494990	2.137500	1.226387
C	-0.179405	-0.102256	3.496043
H	-0.600440	-1.058842	3.809300
H	-0.741407	-0.139658	0.390049
H	0.279261	0.546070	4.241721
C	0.259974	-1.857360	-1.181499
H	-0.132968	-2.036876	-0.175996
H	1.250084	-1.379655	-1.194729
H	0.231960	-2.706338	-1.873160
C	0.247006	0.853356	-2.414349
H	0.831664	1.629194	-1.909558
H	-0.590886	1.307189	-2.973051
H	0.802316	0.305108	-3.192044

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	H12	0.990385
O1	C4	1.338606
O2	O3	1.305839
O2	C5	1.331567
C4	C10	1.326981
C4	C6	1.488689
C5	C18	1.454594
C6	H8	1.095521
C6	H7	1.100672
C6	H9	1.100508
C10	H11	1.091081
C10	H13	1.089375
C14	H15	1.094380
C14	H16	1.099406
C14	H17	1.095419
C14	O2	1.701272
C18	H19	1.094789
C18	H21	1.101706
C18	H20	1.104616

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208989.4282186434	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20898942821864E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License