/CRN_T ts281

Title:	/CRN_T ts281
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334949
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 ts281
O	-1.926610	1.733771	0.157827
O	-2.432308	0.922840	-0.809544
O	-3.210663	-0.028700	-0.195214
C	0.020657	-0.000002	0.747129
C	0.802026	-0.028265	-0.519504
C	1.389085	0.390958	0.771028
H	-1.125875	1.163515	0.519256
H	2.078931	1.232381	0.875955
H	-3.972668	0.486731	0.113713
C	-0.506347	-1.195496	1.462803
H	-1.514702	-1.421582	1.089433
H	-0.601080	-0.978004	2.535920
H	0.108192	-2.111434	1.369736
C	1.917635	-0.951374	-0.362529
H	1.721172	-1.978412	-0.028197
H	2.198429	-0.607110	0.899250
H	2.807882	-0.823594	-0.994377
C	0.615806	0.874571	-1.686764
H	0.032965	1.744794	-1.359215
H	0.025204	0.373311	-2.464358
H	1.572268	1.201100	-2.122348

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	H7	1.047377
O1	O2	1.359833
O2	O3	1.374288
O3	H9	0.970441
C4	C10	1.489673
C4	C5	1.488521
C4	C6	1.423382
C5	C6	1.478466
C5	C18	1.487376
C5	C14	1.456488
C6	H8	1.093111
C6	H16	1.291363
C10	H11	1.098772
C10	H12	1.099026
C10	H13	1.106915
C14	H15	1.097807
C14	H17	1.099136
C14	H16	1.337703
C18	H19	1.097397
C18	H21	1.100533
C18	H20	1.097599

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208852.6058197326	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20885260581973E6	Eh
Nuclear Repulsion	NaN

Report data

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