/CRN_T c772

Title:	/CRN_T c772
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334812
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 c772
O	0.774009	-0.224488	-1.434228
O	0.304813	0.995378	0.483991
C	-1.015899	1.220704	0.379968
C	-1.602374	1.449360	1.721011
H	-1.083604	2.279532	2.219060
H	-1.453037	0.551194	2.336924
H	-2.673362	1.669477	1.659637
C	-1.701840	1.202979	-0.761423
H	-1.354558	-0.967799	-0.171031
H	-1.237619	0.969198	-1.720573
H	-2.767948	1.429254	-0.741229
O	-0.859993	-1.717815	0.211978
O	-0.157782	-2.210396	-0.866547
C	1.036200	-1.525090	-0.997078
C	1.064937	0.875228	-0.668505
H	0.887834	1.747493	-1.319472
H	1.506560	-2.051707	-1.842186
H	2.109609	0.878405	-0.323484
C	1.896008	-1.613192	0.229037
H	2.015204	-2.672112	0.487525
H	1.421072	-1.096342	1.070951
H	2.891771	-1.189263	0.045673

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	C15	1.371257
O1	C14	1.396929
O2	C15	1.385811
O2	C3	1.343828
C3	C8	1.331767
C3	C4	1.481429
C4	H7	1.095095
C4	H5	1.098345
C4	H6	1.099251
C8	H11	1.090044
C8	H10	1.090928
H9	O12	0.976634
O12	O13	1.378025
O13	C14	1.382850
C14	H17	1.101259
C14	C19	1.500129
C15	H18	1.100176
C15	H16	1.102710
C19	H21	1.096137
C19	H22	1.097671
C19	H20	1.096512

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406777.5598766236	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40677755987662E6	Eh
Nuclear Repulsion	NaN

Report data

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