/CRN_E ts1714

Title:	/CRN_E ts1714
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337065
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H2O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

7
/CRN_E ts1714
O	-1.818256	-0.876063	-0.089081
O	-1.911863	1.318036	0.592888
C	-1.703787	0.231622	0.240720
H	2.064441	-0.962814	-0.528939
O	1.095946	-0.882380	-0.404780
C	0.699284	0.247191	0.022215
H	1.574234	0.924407	0.166977

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	C3	1.161395
O2	C3	1.160867
H4	O5	0.979729
O5	C6	1.271061
C6	H7	1.115847

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-794419.872148278	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-794419.87214828	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License