/CRN_T ts651

Title:	/CRN_T ts651
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335169
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 ts651
O	-1.085252	0.490605	-1.680340
O	-1.878807	1.366891	-0.969170
C	-1.749543	1.312702	0.288215
C	-2.691194	2.285338	0.884013
H	-3.274496	2.863117	0.150385
H	-2.122710	2.958888	1.540841
H	-3.367023	1.730141	1.550942
C	-1.618910	-1.616173	-0.189127
H	-1.001743	-2.536068	-0.108327
H	-1.364769	-0.426864	-1.242775
H	-2.182110	-1.499735	0.756704
O	1.004593	-2.772028	0.238235
O	0.805108	-1.457490	0.317812
C	1.756846	-0.707958	0.011699
C	1.523205	0.735600	0.087675
H	0.517754	0.931831	0.492374
H	1.571287	1.155324	-0.927990
H	2.309528	1.208212	0.692728
C	2.999668	-1.345886	-0.401940
H	2.754270	-2.037200	-1.224150
H	3.322641	-2.019363	0.407325
H	3.771657	-0.619883	-0.675132

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	H10	1.054202
O1	O2	1.379627
O2	C3	1.265173
C3	C4	1.479088
C4	H6	1.099212
C4	H7	1.099901
C4	H5	1.101035
C8	H9	1.110689
C8	H11	1.106954
O12	O13	1.331968
O13	C14	1.249523
C14	C15	1.464316
C14	C19	1.456934
C15	H16	1.101463
C15	H18	1.098979
C15	H17	1.100025
C19	H20	1.101892
C19	H21	1.101268
C19	H22	1.094386

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405832.3764893198	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40583237648932E6	Eh
Nuclear Repulsion	NaN

Report data

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