/CRN_T ts602

Title:	/CRN_T ts602
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335155
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 ts602
O	-0.348635	1.616851	0.224991
O	-0.877579	0.635172	0.966584
C	-2.009664	0.079108	0.435985
C	-2.704030	-0.713749	1.236180
H	1.148626	1.812617	0.868134
H	-2.378881	-0.870374	2.265762
H	-3.599344	-1.218336	0.874605
C	-2.312918	0.420343	-0.968822
H	-1.489728	0.113871	-1.627399
H	-2.415432	1.506617	-1.076620
H	-3.236078	-0.081089	-1.279962
O	0.627207	-0.568488	0.831682
O	1.982909	1.248916	0.839113
C	1.460151	0.202067	0.186940
C	1.482076	0.243349	-1.319114
H	1.000146	1.166415	-1.652882
H	0.946010	-0.618910	-1.733092
H	2.522350	0.232501	-1.671074
C	2.360482	-1.158177	0.607107
H	2.222801	-1.970590	-0.108627
H	2.323638	-1.479972	1.650868
H	3.295892	-0.598144	0.449641

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	1.339191
O2	C3	1.368342
C3	C8	1.477121
C3	C4	1.323283
C4	H7	1.089464
C4	H6	1.091005
H5	O13	1.007287
C8	H9	1.097858
C8	H10	1.096413
C8	H11	1.095658
O12	C14	1.305083
O13	C14	1.339589
C14	C19	1.684459
C14	C15	1.506779
C15	H17	1.096465
C15	H18	1.098255
C15	H16	1.093485
C19	H22	1.101555
C19	H21	1.092861
C19	H20	1.091443

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406313.9195901812	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40631391959018E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License