/CRN_T c523

Title:	/CRN_T c523
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335264
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 c523
O	-1.554465	1.593385	-1.578626
O	-1.744374	1.472776	-0.217743
C	-1.843261	0.118881	0.097045
C	-2.193770	0.060411	1.555128
H	-1.407471	0.527228	2.164835
H	-2.328889	-0.978226	1.885390
H	-3.124688	0.612182	1.736708
C	-0.551658	-0.588291	-0.255274
H	-0.628091	-1.659932	-0.019844
H	-0.433724	-0.500460	-1.345296
H	-2.652289	-0.328341	-0.508825
O	1.072047	1.716351	-1.529075
O	1.960687	0.742501	-1.362928
C	1.821870	-0.055835	-0.415717
C	2.866470	-1.080836	-0.281135
H	3.612758	-0.977578	-1.076941
H	2.410071	-2.080291	-0.322831
H	3.352528	-0.985700	0.700466
C	0.646884	0.045195	0.447039
H	-0.563224	1.641413	-1.647328
H	0.433809	1.123258	0.553734
H	0.848781	-0.418090	1.421218

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	1.379352
O1	H20	0.994779
O2	C3	1.393521
C3	C4	1.500760
C3	C8	1.514087
C3	H11	1.105266
C4	H6	1.098225
C4	H5	1.099058
C4	H7	1.097283
C8	H10	1.099895
C8	H9	1.099856
C8	C19	1.526779
O12	O13	1.328785
O13	C14	1.246523
C14	C19	1.461214
C14	C15	1.469670
C15	H18	1.099474
C15	H16	1.095862
C15	H17	1.099522
C19	H21	1.104086
C19	H22	1.097461

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406523.2805600674	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40652328056007E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License