/CRN_E c907

Title:	/CRN_E c907
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337046
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 c907
O	-1.209038	0.469602	-0.369324
O	-1.959276	-0.206924	-1.316490
C	-0.161560	-0.607079	0.044294
H	-1.806984	0.547047	0.397162
H	-1.487798	-1.085297	-1.164151
H	2.756810	0.100326	0.832411
O	2.014032	-0.507219	0.866409
C	0.911816	0.095854	0.390297
H	0.941998	1.193690	0.319392

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	C3	1.558054
O1	H4	0.975212
O1	O2	1.384798
O2	H5	1.008482
C3	C8	1.328898
H6	O7	0.960201
O7	C8	1.343599
C8	H9	1.100537

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797138.799745962	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797138.79974596	Eh
Nuclear Repulsion	NaN

Report data

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