/CRN_T ts659

Title:	/CRN_T ts659
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335247
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 ts659
O	-0.669884	0.727019	-0.892805
O	-1.573644	1.661160	-0.348715
C	-2.279764	0.545103	0.218064
C	-2.710376	0.730887	1.628954
H	-3.453345	1.536686	1.697141
H	-1.852855	0.987142	2.264263
H	-3.171409	-0.193218	2.002066
C	-1.124806	-0.313182	-0.202581
H	-0.344242	-1.734973	-0.704888
H	-3.132155	0.294149	-0.439284
H	-0.404926	-0.220628	1.123391
O	0.471490	-2.294394	-1.015417
O	1.207580	-1.312646	-1.621357
C	1.880420	-0.553245	-0.776190
C	2.507814	0.578776	-1.491737
H	1.729900	1.163891	-1.999395
H	3.193408	0.190052	-2.257112
H	3.063747	1.221164	-0.801259
C	1.955658	-0.788316	0.552245
H	1.643309	-1.764912	0.924794
H	0.451128	-0.296830	0.982408
H	2.612953	-0.163683	1.157413

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	1.409055
O1	C8	1.328677
O2	C3	1.437160
C3	C4	1.486793
C3	C8	1.499175
C3	H10	1.105285
C4	H6	1.097555
C4	H5	1.098164
C4	H7	1.098060
H9	O12	1.036725
O12	O13	1.368510
O13	C14	1.320497
C14	C19	1.351170
C14	C15	1.478886
C15	H18	1.094753
C15	H17	1.098610
C15	H16	1.097829
C19	H22	1.090151
C19	H20	1.090914

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406063.3527103749	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40606335271037E6	Eh
Nuclear Repulsion	NaN

Report data

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