/CRN_E ts1203

Title:	/CRN_E ts1203
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336761
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 ts1203
O	-1.447378	0.180032	-0.499348
H	-1.826125	-0.544112	0.021502
H	-1.645247	0.990230	-0.006104
O	0.983607	-0.162614	-1.015560
O	1.304481	-0.956790	0.086424
C	1.701300	0.188158	0.724359
H	0.948433	0.310681	1.554043
H	-0.019071	-0.005586	-0.865318

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	0.968949
O1	H2	0.969082
O4	O5	1.395724
O4	H8	1.025960
O5	C6	1.369427
C6	H7	1.127030

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697295.259362201	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697295.2593622	Eh
Nuclear Repulsion	NaN

Report data

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