/CRN_T ts391

Title:	/CRN_T ts391
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335168
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 ts391
O	-0.143358	0.511992	0.043156
O	-0.877704	-0.349931	1.315062
C	-2.074700	-0.136295	1.326519
C	-2.914348	-0.798676	2.356185
H	-2.295720	-1.421896	3.011136
H	-3.682073	-1.413077	1.864736
H	-3.441513	-0.036294	2.947092
C	-2.698184	0.767349	0.340738
H	-2.379489	0.443714	-0.659443
H	-2.221988	1.751950	0.444898
H	-3.787755	0.822662	0.446842
O	0.513951	1.410506	-1.474732
O	1.227816	0.445463	-2.068018
C	2.228347	0.036651	-1.436997
C	2.949499	-1.089354	-2.049904
H	2.497972	-1.356476	-3.011916
H	2.905533	-1.954024	-1.372166
H	4.008659	-0.831409	-2.185255
C	2.559449	0.658263	-0.181519
H	1.587270	0.534389	0.387424
H	2.577128	1.748974	-0.332011
H	3.461206	0.255518	0.288173

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O2	C3	1.215965
C3	C4	1.484578
C3	C8	1.475489
C4	H7	1.099227
C4	H6	1.099279
C4	H5	1.095474
C8	H10	1.098658
C8	H11	1.096121
C8	H9	1.098485
O12	O13	1.338992
O13	C14	1.251550
C14	C15	1.470919
C14	C19	1.439533
C15	H17	1.099507
C15	H18	1.098488
C15	H16	1.095764
C19	H22	1.093608
C19	H20	1.133213
C19	H21	1.101187

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406280.6598763561	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40628065987636E6	Eh
Nuclear Repulsion	NaN

Report data

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