/CRN_T ts88

Title:	/CRN_T ts88
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335131
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 ts88
O	-2.482000	-1.259954	0.056184
O	-3.284215	-0.439322	-0.532696
O	-2.694588	0.657841	-0.648305
C	0.141732	0.447493	-0.438095
C	0.834205	-0.238358	0.489753
C	0.097762	1.934522	-0.535227
H	0.592852	2.445657	0.296352
H	-0.952758	2.256908	-0.551786
H	0.559538	2.277774	-1.473514
C	-0.698158	-0.239069	-1.410176
H	-0.340901	-1.212104	-1.777555
H	-1.049419	0.377260	-2.239802
H	-1.547514	-0.922972	-0.589486
C	0.796874	-1.725921	0.590852
H	-0.061829	-2.190608	0.093107
H	0.768436	-2.031370	1.646658
H	1.711945	-2.164696	0.161552
C	1.720676	0.396259	1.502864
H	1.903541	1.460527	1.325436
H	2.694932	-0.115242	1.523655
H	1.288888	0.285374	2.510228

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	1.289870
O1	H13	1.184783
O2	O3	1.250917
C4	C5	1.345664
C4	C10	1.456615
C4	C6	1.490846
C5	C14	1.491461
C5	C18	1.488276
C6	H8	1.098999
C6	H7	1.094485
C6	H9	1.100655
C10	H12	1.091570
C10	H11	1.099725
C10	H13	1.364793
C14	H16	1.099470
C14	H17	1.101897
C14	H15	1.095927
C18	H21	1.101598
C18	H19	1.094343
C18	H20	1.100564

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208999.1543201965	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2089991543202E6	Eh
Nuclear Repulsion	NaN

Report data

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