/CRN_E ts1218

Title:	/CRN_E ts1218
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336577
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E ts1218
O	-0.429660	0.351068	1.167993
H	-1.331799	-0.735175	-0.261798
H	1.168189	0.277388	0.325670
O	0.938334	-0.480069	-1.346098
O	1.786150	0.075500	-0.404993
C	-1.487482	-0.201407	0.702483
H	0.768177	0.250028	-1.962274
H	-1.411909	0.462666	1.779016

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	H8	1.162160
O1	C6	1.280982
H2	C6	1.113096
H3	O5	0.978010
O4	H7	0.970396
O4	O5	1.383159
C6	H8	1.267133

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697248.555305311	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697248.55530531	Eh
Nuclear Repulsion	NaN

Report data

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