/CRN_T ts482

Title:	/CRN_T ts482
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334843
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 ts482
O	-1.024682	0.384296	-1.675978
O	-0.494933	0.673783	-0.466443
C	-1.607002	-0.271515	0.685501
C	-1.262290	0.219462	2.014602
H	-0.417738	-0.322328	2.460518
H	-2.137728	0.065666	2.659602
H	-1.035146	1.292713	1.993569
C	-2.334340	-0.918202	-0.108345
H	-1.820585	-0.422384	-1.231504
H	0.300682	0.370953	-2.810861
H	-3.181930	-1.587699	-0.004061
O	1.282696	0.334086	-2.755031
O	1.476494	1.003378	-1.566587
C	0.935368	0.339751	-0.496291
C	1.559812	1.004833	0.691984
H	1.323080	2.075716	0.672451
H	2.646258	0.885809	0.607764
H	1.230569	0.566683	1.636981
C	1.103782	-1.147775	-0.561658
H	2.154737	-1.375913	-0.776670
H	0.486403	-1.566114	-1.362418
H	0.816494	-1.605198	0.392877

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	1.351818
O1	H9	1.217272
O2	C14	1.469092
C3	C8	1.255952
C3	C4	1.458217
C4	H6	1.098212
C4	H7	1.097225
C4	H5	1.098018
C8	H11	1.085131
C8	H9	1.330890
H10	O12	0.984290
O12	O13	1.377646
O13	C14	1.370675
C14	C19	1.498456
C14	C15	1.498086
C15	H18	1.092427
C15	H16	1.096911
C15	H17	1.096186
C19	H21	1.094249
C19	H22	1.096771
C19	H20	1.096715

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406294.357458166	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40629435745817E6	Eh
Nuclear Repulsion	NaN

Report data

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