/CRN_E ts479

Title:	/CRN_E ts479
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335836
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 ts479
O	-1.197494	0.564028	0.679198
C	-1.057239	-0.588449	0.031188
H	-1.290266	0.397072	1.633165
H	-1.126092	-0.373895	-1.054216
O	1.793662	-0.900955	-1.202789
O	1.199477	0.944037	-0.117607
C	1.080531	-0.290015	-0.477371
H	0.377405	1.211623	0.368334
H	0.220016	-0.963445	0.140097

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	H3	0.972900
O1	C2	1.329583
C2	H9	1.335613
C2	H4	1.108547
O5	C7	1.186607
O6	H8	0.991737
O6	C7	1.290915
C7	H9	1.255094

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797464.546138912	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797464.54613891	Eh
Nuclear Repulsion	NaN

Report data

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