/CRN_E f186

Title:	/CRN_E f186
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336429
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 f186
O	-1.065241	1.284210	0.164016
C	-1.709439	0.211215	0.387948
H	-2.758396	0.506793	0.609624
H	-0.580810	-1.118011	0.214127
O	1.046914	-0.363973	-0.219757
O	0.333282	-1.534484	0.023842
C	2.267002	-0.535361	-0.498730
H	2.601083	0.518242	-0.646017
H	-0.134396	1.031370	-0.035053

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	H9	0.984900
O1	C2	1.271399
C2	H3	1.112123
H4	O6	1.022361
O5	O6	1.392375
O5	C7	1.263255
C7	H8	1.115071

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797021.8585033253	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797021.85850333	Eh
Nuclear Repulsion	NaN

Report data

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