/CRN_E ts1034

Title:	/CRN_E ts1034
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335311
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 ts1034
O	-1.300707	0.653307	0.335104
H	-1.020203	-0.235635	-0.770196
H	-0.340600	-0.717867	1.177827
O	-0.071627	1.159965	0.071477
O	0.592324	-0.813224	0.855478
C	0.714702	0.137575	-0.007220
H	-0.275634	-0.494754	-1.208461
H	1.701744	0.310634	-0.454011

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	O4	1.355301
H3	O5	0.991639
O4	C6	1.292202
O5	C6	1.289668
C6	H8	1.097190

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697390.354598516	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697390.35459852	Eh
Nuclear Repulsion	NaN

Report data

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