/CRN_T c694

Title:	/CRN_T c694
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334888
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T c694
O	-0.590018	0.309300	2.489349
O	-0.493839	0.950338	1.275957
C	-0.716004	0.124388	0.198666
C	-1.262242	1.002780	-0.898907
H	-2.283907	1.282510	-0.604113
H	-1.339233	0.386230	-1.805943
H	0.239842	-0.225700	2.482699
C	-1.595549	-1.052028	0.508491
H	-1.105963	-1.737568	1.208180
H	-1.827667	-1.581530	-0.423898
H	-2.523215	-0.699766	0.974420
O	0.531858	-0.370922	-0.341924
O	1.412083	-1.022957	1.600010
C	1.460597	-0.924750	0.398957
C	-0.426173	2.229598	-1.155000
H	-0.362791	2.852878	-0.254142
H	-0.857116	2.834004	-1.963904
H	0.594608	1.948984	-1.446686
C	2.584568	-1.460202	-0.412147
H	2.707253	-0.891173	-1.339566
H	2.350356	-2.501081	-0.675091
H	3.502551	-1.453334	0.184590

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	O2	1.375682
O1	H7	0.987388
O2	C3	1.375538
C3	C8	1.501182
C3	C4	1.508183
C3	O12	1.447318
C4	C15	1.506545
C4	H5	1.099524
C4	H6	1.099444
C8	H9	1.095091
C8	H11	1.096240
C8	H10	1.097087
O12	C14	1.310797
O13	C14	1.206037
C14	C19	1.485903
C15	H16	1.097287
C15	H18	1.098098
C15	H17	1.097881
C19	H20	1.094966
C19	H22	1.094913
C19	H21	1.098829

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406937.7687592143	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40693776875921E6	Eh
Nuclear Repulsion	NaN

Report data

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