/CRN_T ts131

Title:	/CRN_T ts131
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335277
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 ts131
O	-1.035712	2.039120	1.524101
O	-1.071782	0.637262	1.728265
O	-1.734946	0.120475	0.737272
C	0.807991	0.178197	0.211735
C	0.012607	-0.722712	-0.444072
C	1.312284	1.415422	-0.459369
H	0.496211	2.109524	-0.715435
H	1.859951	1.184054	-1.383540
H	1.999354	1.960804	0.200547
C	0.631690	0.171306	1.600718
H	0.497206	-0.772449	2.132551
H	-1.633856	2.045950	0.749492
H	1.074368	0.968152	2.205738
C	-0.324769	-2.084703	0.052410
H	0.049286	-2.298542	1.058606
H	0.115848	-2.824249	-0.634308
H	-1.412710	-2.225408	0.053720
C	-0.344410	-0.506882	-1.870684
H	-0.424648	0.556190	-2.123725
H	-1.298582	-0.996794	-2.103644
H	0.424619	-0.954717	-2.520377

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	1.417106
O1	H12	0.978693
O2	O3	1.299586
C4	C10	1.400144
C4	C6	1.495132
C4	C5	1.369071
C5	C14	1.488401
C5	C18	1.486360
C6	H9	1.097723
C6	H8	1.098891
C6	H7	1.101509
C10	H13	1.094063
C10	H11	1.091607
C10	O2	1.770650
C14	H15	1.094567
C14	H17	1.097003
C14	H16	1.101206
C18	H20	1.097602
C18	H19	1.095714
C18	H21	1.101845

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209124.8486220425	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20912484862204E6	Eh
Nuclear Repulsion	NaN

Report data

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