/CRN_E ts1307

Title:	/CRN_E ts1307
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335792
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_E ts1307
O	-1.086299	0.346161	-1.144410
O	-0.361188	-2.611371	0.443948
O	-1.039011	-1.448061	0.851691
C	-0.549384	-0.425805	0.331638
C	-0.046327	0.678973	-0.096782
H	-1.086090	-3.265465	0.466529
H	-0.598400	0.024302	-1.922356
H	2.638520	3.627288	0.610571
H	2.128179	3.073979	0.459171

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	0.973057
O1	C5	1.513218
O2	O3	1.406766
O2	H6	0.976643
O3	C4	1.247075
C4	C5	1.287301
C4	O1	1.750122

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-796929.0331138787	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-796929.03311388	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License