/CRN_T c562

Title:	/CRN_T c562
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334733
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H5O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

10
/CRN_T c562
O	-1.775476	0.761455	1.216149
O	-1.287669	0.946996	0.058226
C	-0.149639	0.219831	-0.223207
C	0.350752	0.405923	-1.433539
H	-0.139364	1.094216	-2.124116
H	1.249118	-0.122998	-1.749517
C	0.347097	-0.657942	0.852790
H	-0.407109	-1.411117	1.116216
H	0.548068	-0.078729	1.763404
H	1.264223	-1.157633	0.523594

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.270104
O2	C3	1.379524
C3	C7	1.474789
C3	C4	1.322847
C4	H6	1.089340
C4	H5	1.091264
C7	H9	1.097769
C7	H10	1.095071
C7	H8	1.097949

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-701536.6703253312	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-701536.67032533	Eh
Nuclear Repulsion	NaN

Report data

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