/CRN_T c368

Title:	/CRN_T c368
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334939
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 c368
O	0.275737	-0.623714	0.791856
O	-0.647465	0.373617	0.973905
C	-1.799596	0.120902	0.321666
C	-2.662859	1.321372	0.388871
H	-2.811774	1.613732	1.437217
H	-3.637207	1.125557	-0.070548
H	-2.178176	2.160961	-0.127871
C	-2.098339	-1.033401	-0.264848
H	-1.424634	-1.887567	-0.197814
H	-0.567069	-0.800888	-1.678051
H	-3.066904	-1.147036	-0.750620
O	0.368744	-0.761231	-1.958694
O	0.844260	0.302462	-1.226880
C	1.334327	-0.121608	0.000245
C	1.947338	1.104490	0.611741
H	1.205759	1.909304	0.661332
H	2.793898	1.436307	-0.000639
H	2.297622	0.873740	1.625056
C	2.280100	-1.280657	-0.109477
H	3.135360	-0.986667	-0.729796
H	1.776659	-2.129463	-0.583513
H	2.634217	-1.570213	0.886863

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	1.371173
O1	C14	1.413992
O2	C3	1.347846
C3	C4	1.480158
C3	C8	1.328782
C4	H5	1.098490
C4	H7	1.098567
C4	H6	1.094880
C8	H9	1.089941
C8	H11	1.089498
H10	O12	0.977793
O12	O13	1.375903
O13	C14	1.387745
C14	C19	1.499973
C14	C15	1.501009
C15	H16	1.095502
C15	H17	1.096255
C15	H18	1.096700
C19	H22	1.096328
C19	H20	1.096674
C19	H21	1.094822

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406588.785383622	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40658878538362E6	Eh
Nuclear Repulsion	NaN

Report data

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