/CRN_T ts778

Title:	/CRN_T ts778
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335228
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 ts778
O	-1.101605	-0.220522	3.296976
O	-0.999884	0.783032	2.415221
C	-1.294892	0.522051	1.214100
C	-1.065316	1.537872	0.251276
H	-1.084877	2.558797	0.647875
H	-1.680514	1.425041	-0.651733
H	0.110275	1.395092	-0.767888
C	-1.730895	-0.844913	0.925115
H	-2.556466	-1.081570	1.612772
H	-0.927898	-1.528320	1.241426
H	-2.003639	-0.982288	-0.126797
O	1.054079	1.351354	-1.256712
O	1.087371	0.145387	-1.965062
C	1.285972	-0.889654	-1.261869
C	1.277372	-2.054449	-2.162830
H	1.109447	-1.821908	-3.225229
H	0.511682	-2.751251	-1.791722
H	2.232295	-2.582887	-2.028450
C	1.359282	1.285460	0.800289
H	0.737754	1.736471	1.575723
H	2.257443	1.826309	0.497134
H	1.423012	0.190895	0.760386

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	1.339761
O2	C3	1.264054
C3	C4	1.418318
C3	C8	1.463626
C4	H5	1.095427
C4	H6	1.098465
H7	O12	1.063780
C8	H10	1.100864
C8	H11	1.095344
C8	H9	1.100203
O12	O13	1.399009
O13	C14	1.266978
C14	C15	1.472600
C15	H17	1.099789
C15	H18	1.099628
C15	H16	1.100439
C19	H22	1.097145
C19	H20	1.091332
C19	H21	1.091382

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405828.9979409925	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40582899794099E6	Eh
Nuclear Repulsion	NaN

Report data

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