/CRN_T ts702

Title:	/CRN_T ts702
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334969
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 ts702
O	-1.049078	2.121719	-1.743276
O	-0.996002	1.459355	-0.518850
C	-1.179870	0.120873	-0.671602
C	-0.755921	-0.259077	0.714044
H	-0.012881	0.738311	0.628766
H	-0.676674	-1.303599	1.010571
H	-1.291469	0.335501	1.471714
C	-2.476168	-0.248821	-1.294697
H	-2.463815	-1.258295	-1.720631
H	-2.551970	0.523204	-2.080169
H	-3.298361	-0.137167	-0.578552
O	-0.157353	-0.468866	-1.481166
O	0.999092	0.121912	-1.028736
C	1.092937	-0.076939	0.309095
C	1.882335	1.067530	0.880547
H	1.443009	2.022708	0.558284
H	2.893423	1.000814	0.457125
H	1.948162	1.007512	1.973745
C	1.558373	-1.440635	0.715531
H	2.629628	-1.497979	0.477440
H	1.032807	-2.205652	0.131011
H	1.429796	-1.622410	1.789806

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	1.393112
O2	C3	1.359659
C3	C8	1.485028
C3	C4	1.498036
C3	O12	1.431337
C4	H5	1.246661
C4	H6	1.088684
C4	H7	1.101997
C8	H11	1.096053
C8	H9	1.095724
C8	H10	1.103963
O12	O13	1.375164
O13	C14	1.355781
C14	H5	1.410551
C14	C19	1.497160
C14	C15	1.503168
C15	H18	1.096822
C15	H17	1.098197
C15	H16	1.099648
C19	H20	1.098891
C19	H22	1.097106
C19	H21	1.096874

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406159.544530071	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40615954453007E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License