/CRN_T f718

Title:	/CRN_T f718
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335270
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 f718
O	-1.137690	3.548488	-1.552917
O	-0.582162	2.832908	-0.586684
C	-1.265220	1.924536	-0.073332
C	-0.641842	1.112881	0.984644
H	1.148232	0.869104	2.136824
H	-0.611304	0.062250	0.634034
H	-1.328999	1.113690	1.847018
C	-2.619492	1.734019	-0.580033
H	-2.547682	1.579747	-1.668051
H	-3.145757	2.697911	-0.495334
H	-3.145351	0.917686	-0.074133
O	0.284134	-1.806795	0.253432
O	0.809499	-1.770967	-0.949564
C	1.646576	-2.646521	-1.227473
C	0.743484	1.549240	1.377136
H	1.418673	1.529896	0.511708
H	2.047705	-2.566096	-2.243228
H	0.756518	2.571632	1.778835
C	2.002684	-3.643845	-0.234960
H	1.074404	-4.138058	0.096824
H	2.349015	-3.112512	0.666927
H	2.744573	-4.359194	-0.601672

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	1.324489
O2	C3	1.247092
C3	C8	1.458456
C3	C4	1.471971
C4	C15	1.504522
C4	H6	1.108010
C4	H7	1.102667
H5	C15	1.097056
C8	H9	1.101245
C8	H10	1.101462
C8	H11	1.094926
O12	O13	1.313199
O13	C14	1.242789
C14	H17	1.095048
C14	C19	1.451396
C15	H18	1.098552
C15	H16	1.097826
C19	H21	1.102570
C19	H20	1.102738
C19	H22	1.093892

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406330.6092450991	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4063306092451E6	Eh
Nuclear Repulsion	NaN

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