/CRN_E c1851

Title:	/CRN_E c1851
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336400
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 c1851
O	0.890081	-0.608393	-0.503405
O	-0.531628	0.707661	0.187014
O	-0.840838	0.077806	1.394211
C	-0.381787	-0.319458	-0.848246
C	1.058382	0.779232	-0.131728
H	-0.080838	-0.527594	1.508721
H	1.496418	0.783474	0.887346
H	-1.109706	-1.129662	-0.702469
H	-0.500085	0.236935	-1.791444

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	C4	1.349091
O1	C5	1.446365
O2	C4	1.466011
O2	O3	1.396299
O2	C5	1.623222
O3	H6	0.978377
C4	H9	1.101449
C4	H8	1.098885
C5	H7	1.109236

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797069.589961547	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797069.58996155	Eh
Nuclear Repulsion	NaN

Report data

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