/CRN_T c377

Title:	/CRN_T c377
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334716
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H6O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

12
/CRN_T c377
O	-1.446471	-0.976772	1.020546
O	1.136890	1.230288	-1.952321
O	0.422194	0.187212	-1.602971
C	0.203321	0.014658	-0.387603
C	-0.563469	-1.204904	-0.018861
H	-1.035937	-1.607576	-0.931979
H	-2.180591	-0.436899	0.709185
H	0.155002	-1.965200	0.329902
C	0.714162	0.987552	0.564409
H	0.391879	1.986092	0.226622
H	1.810667	1.025950	0.457640
H	0.392353	0.759598	1.585432

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	H7	0.962985
O1	C5	1.382789
O2	O3	1.311810
O3	C4	1.246916
C4	C5	1.487034
C4	C9	1.453894
C5	H8	1.102672
C5	H6	1.104154
C9	H10	1.102292
C9	H11	1.102359
C9	H12	1.094537

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-900399.4280296825	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-900399.42802968	Eh
Nuclear Repulsion	NaN

Report data

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