/CRN_T ts587

Title:	/CRN_T ts587
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335219
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 ts587
O	-0.345305	-0.276863	-1.785097
O	-0.313466	-0.552092	-0.547160
C	-1.202822	0.212337	0.299042
C	-2.514902	-0.539156	-0.001032
H	-2.435841	-1.578230	0.337320
H	-2.598079	-0.499267	-1.101036
H	-3.343956	-0.028839	0.499309
C	-1.246066	1.656478	-0.117415
H	-1.427004	1.753650	-1.192153
H	-0.286200	2.112259	0.149734
H	-2.039371	2.150699	0.455013
O	-0.914234	-0.065969	1.517866
O	0.955647	0.510829	1.411232
C	1.490269	-0.150154	0.505341
C	2.106400	0.557458	-0.642375
H	2.107390	1.640703	-0.475258
H	1.498249	0.331554	-1.549043
H	3.130484	0.200261	-0.812676
C	1.783353	-1.593219	0.712812
H	1.825859	-2.134699	-0.240126
H	1.011254	-2.022776	1.361263
H	2.758339	-1.684965	1.214438

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	1.268563
O2	C3	1.446155
C3	O12	1.283070
C3	C8	1.503612
C3	C4	1.541538
C4	H5	1.095631
C4	H6	1.103865
C4	H7	1.094575
C8	H10	1.095649
C8	H9	1.094186
C8	H11	1.096021
O13	C14	1.242320
C14	C19	1.487070
C14	C15	1.482425
C15	H18	1.097880
C15	H16	1.096060
C15	H17	1.114867
C19	H22	1.100292
C19	H21	1.095968
C19	H20	1.096858

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406418.4179211177	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40641841792112E6	Eh
Nuclear Repulsion	NaN

Report data

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