/CRN_T f380

Title:	/CRN_T f380
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335193
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 f380
O	-1.163984	0.334402	-1.201885
O	-1.795012	-0.470544	-0.288531
C	-1.903796	0.105655	0.916675
C	-2.634646	-0.807661	1.825075
H	-3.638894	-0.999824	1.424056
H	-2.722788	-0.373840	2.826254
H	-2.114042	-1.772622	1.890970
C	-1.412897	1.302050	1.231909
H	-0.931125	1.921755	0.475843
H	0.306364	0.238617	1.334672
H	-1.571758	1.695950	2.235531
O	1.133272	-0.279996	1.199764
O	1.811350	0.484381	0.285541
C	1.899706	-0.105096	-0.915009
C	2.700745	0.752765	-1.818292
H	2.253227	1.753675	-1.886892
H	2.763696	0.313243	-2.819183
H	3.713998	0.870409	-1.410922
C	1.339434	-1.270386	-1.231264
H	-0.326752	-0.159998	-1.362820
H	0.809134	-1.855429	-0.479939
H	1.484771	-1.677506	-2.231550

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	H20	0.985540
O1	O2	1.371259
O2	C3	1.340284
C3	C8	1.331058
C3	C4	1.481039
C4	H7	1.098417
C4	H6	1.094682
C4	H5	1.098297
C8	H11	1.089794
C8	H9	1.089850
H10	O12	0.985362
O12	O13	1.371082
O13	C14	1.340377
C14	C19	1.331098
C14	C15	1.481049
C15	H17	1.094954
C15	H18	1.098395
C15	H16	1.098545
C19	H22	1.089698
C19	H21	1.089947

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406506.691705001	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.406506691705E6	Eh
Nuclear Repulsion	NaN

Report data

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