/CRN_T ts780

Title:	/CRN_T ts780
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335197
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 ts780
O	-1.688325	-0.549229	-1.844644
O	-1.744975	-0.668955	-0.516881
C	-1.714672	0.358615	0.187989
C	-1.738129	0.128474	1.642104
H	-1.810127	-0.943564	1.858264
H	-2.583182	0.661201	2.099544
H	-0.813416	0.537929	2.074563
C	-1.585790	1.677213	-0.405852
H	-1.909414	1.630564	-1.451544
H	-0.488019	1.864252	-0.357519
H	-2.100980	2.438210	0.191778
O	1.711327	0.656416	1.224407
O	1.378943	1.346236	0.018489
C	1.632480	-1.569058	-0.574424
C	1.335318	-1.006993	-1.869110
H	1.760678	0.002870	-1.914917
H	0.235399	-0.919731	-2.001222
H	1.757619	-1.648228	-2.654160
C	1.886364	-2.047851	0.504873
H	1.771944	-0.315679	0.918242
H	2.608526	0.950603	1.453980
H	2.098431	-2.583296	1.416040

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	1.334354
O2	C3	1.246459
C3	C4	1.472401
C3	C8	1.451881
C4	H7	1.099895
C4	H5	1.095982
C4	H6	1.098710
C8	H10	1.114640
C8	H9	1.095619
C8	H11	1.096220
O12	H20	1.020971
O12	H21	0.971708
O12	O13	1.428485
C14	C19	1.207717
C14	C15	1.442372
C15	H17	1.111256
C15	H18	1.098099
C15	H16	1.096747
C19	H22	1.077914

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406167.600656033	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40616760065603E6	Eh
Nuclear Repulsion	NaN

Report data

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