/CRN_E f1209

Title:	/CRN_E f1209
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336524
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 f1209
O	-1.602350	0.381393	-0.586012
H	-1.626076	0.685350	-1.509528
H	0.488086	0.026066	1.378726
O	1.153779	-0.881974	-0.041732
O	1.281358	-0.577121	1.303039
C	-0.562481	0.753344	0.070264
H	0.786018	-1.776515	-0.030939
H	0.081664	1.389457	-0.583818

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	C6	1.284669
O1	H2	0.972541
H3	O5	0.999422
O4	O5	1.384781
O4	H7	0.967247
C6	H8	1.116865

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697400.6691777912	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697400.66917779	Eh
Nuclear Repulsion	NaN

Report data

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