/CRN_T ts95

Title:	/CRN_T ts95
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334639
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 ts95
O	-2.722635	-1.779154	-0.866555
O	-2.698611	-1.580739	0.543075
O	-1.631444	-2.267656	0.987176
C	0.945848	0.802024	0.089683
C	0.010511	0.612494	-0.850290
C	2.296470	0.184889	-0.034774
H	2.315381	-0.607920	-0.791860
H	2.626742	-0.227900	0.928695
H	3.016511	0.961222	-0.331411
C	0.736355	1.818103	1.160792
H	-0.326714	2.055856	1.289275
H	1.265225	2.742473	0.886812
H	1.146046	1.467695	2.118314
C	-0.282796	-0.686896	0.424466
H	0.178805	-0.673100	1.414155
H	0.042531	-1.505749	-0.212948
H	-1.332050	-0.355962	0.446008
C	-0.825908	0.591718	-1.841966
H	-0.714965	1.301587	-2.665370
H	-2.405780	-2.700780	-0.863195
H	-1.639522	-0.152206	-1.830082

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	H20	0.974578
O1	O2	1.423728
O2	O3	1.344591
C4	C5	1.339525
C4	C10	1.491166
C4	C6	1.490143
C5	C18	1.297478
C6	H8	1.098975
C6	H7	1.096396
C6	H9	1.099611
C10	H13	1.098854
C10	H12	1.099649
C10	H11	1.096882
C14	H17	1.100416
C14	H15	1.092131
C14	H16	1.087499
C18	H21	1.102512
C18	H19	1.092802

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208921.8603584066	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20892186035841E6	Eh
Nuclear Repulsion	NaN

Report data

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