/CRN_T ts560

Title:	/CRN_T ts560
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335047
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 ts560
O	0.683965	0.398367	-1.340732
O	0.149723	1.188850	-0.344170
C	-0.853030	0.267099	0.213131
C	-1.150001	0.578160	1.639765
H	-0.274888	0.449762	2.283324
H	-1.908915	-0.147249	1.957935
H	-1.561871	1.589527	1.746985
C	-2.038292	0.315732	-0.687336
H	-1.737494	0.070532	-1.709243
H	-2.470994	1.323530	-0.628335
H	-2.757690	-0.441290	-0.365167
O	-0.913296	-1.951417	-0.542989
O	-0.149482	-0.977354	0.122057
C	1.157019	-0.603788	-0.494898
C	1.468232	1.356117	0.761242
H	1.019942	2.287033	1.138216
H	2.312618	1.541360	0.096577
H	1.705776	0.653060	1.558322
C	1.716448	-1.755908	-1.224470
H	0.953477	-2.225093	-1.861663
H	2.072032	-2.502657	-0.504001
H	2.576721	-1.414374	-1.814550

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	1.379643
O1	C14	1.394106
O2	C3	1.471640
C3	C4	1.490045
C3	C8	1.489312
C3	O13	1.432459
C4	H5	1.093836
C4	H7	1.097267
C4	H6	1.096996
C8	H10	1.098349
C8	H11	1.092891
C8	H9	1.093114
O12	O13	1.405167
O13	C14	1.492357
C14	C19	1.473979
C15	O2	1.728693
C15	H16	1.099854
C15	H17	1.090451
C15	H18	1.089060
C19	H21	1.096882
C19	H22	1.097684
C19	H20	1.099215

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405962.7629964408	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40596276299644E6	Eh
Nuclear Repulsion	NaN

Report data

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