/CRN_T ts771

Title:	/CRN_T ts771
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334714
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 ts771
O	-1.811756	2.491669	-0.567249
O	-0.993326	1.623085	-1.294318
C	-1.141902	0.402760	-0.692786
C	-0.879752	0.615783	0.761238
H	0.132870	0.971718	1.016280
H	-1.277124	-0.121152	1.466381
H	-1.468956	1.659737	0.659142
C	-2.473276	-0.214346	-0.994101
H	-2.537719	-0.425080	-2.068903
H	-3.186054	0.584400	-0.748315
H	-2.679267	-1.120204	-0.410073
O	-0.190978	-0.467731	-1.367181
O	1.037148	0.048307	-1.066099
C	1.510086	-0.379003	0.025004
C	2.718805	0.334148	0.454291
H	2.882491	1.222378	-0.166020
H	3.582763	-0.343522	0.393094
H	2.606024	0.627485	1.506756
C	1.093062	-1.634793	0.655408
H	1.874676	-2.374877	0.410789
H	0.126964	-1.980009	0.281385
H	1.075222	-1.520753	1.745277

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	1.397460
O2	C3	1.368615
C3	C4	1.492744
C3	C8	1.498055
C3	O12	1.454930
C4	H7	1.203090
C4	H6	1.094625
C4	H5	1.103240
C8	H11	1.097314
C8	H9	1.097161
C8	H10	1.098389
O12	O13	1.365738
O13	C14	1.263633
C14	C19	1.465718
C14	C15	1.467607
C15	H16	1.095688
C15	H18	1.098385
C15	H17	1.099730
C19	H21	1.091976
C19	H20	1.103850
C19	H22	1.095964

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406296.2193514404	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40629621935144E6	Eh
Nuclear Repulsion	NaN

Report data

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