/CRN_T ts530

Title:	/CRN_T ts530
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334724
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 ts530
O	-2.223156	1.556398	-0.727540
O	-0.943770	1.389291	-0.727185
C	-0.659251	0.156226	-0.112086
C	-1.329546	-0.760044	-1.114801
H	-1.042011	-0.626932	-2.179491
H	-2.307438	-0.133931	-1.127064
H	-1.436090	-1.817632	-0.857915
C	-1.254849	0.038480	1.263534
H	-2.324755	0.266371	1.214654
H	-0.782684	0.743636	1.960581
H	-1.122081	-0.981269	1.645434
O	0.706239	-0.962676	-2.030207
O	1.114111	0.136540	-1.526970
C	0.887951	0.109749	-0.140360
C	1.518384	1.362260	0.400156
H	1.187425	2.231220	-0.179971
H	2.611551	1.281142	0.335807
H	1.245460	1.511200	1.451752
C	1.426252	-1.143328	0.492428
H	2.489908	-1.245556	0.237418
H	0.897530	-2.034798	0.137777
H	1.340819	-1.076344	1.584048

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	1.290253
O2	C3	1.407035
C3	C8	1.503639
C3	C4	1.514689
C3	C14	1.548158
C4	H7	1.093542
C4	H5	1.110838
C4	H6	1.161224
C8	H10	1.098208
C8	H9	1.094999
C8	H11	1.096979
O12	O13	1.275885
O13	C14	1.405188
C14	C19	1.503460
C14	C15	1.502793
C15	H18	1.096597
C15	H17	1.098060
C15	H16	1.095980
C19	H20	1.098565
C19	H22	1.097006
C19	H21	1.095465

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406198.87940395	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40619887940395E6	Eh
Nuclear Repulsion	NaN

Report data

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