/CRN_T ts324

Title:	/CRN_T ts324
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334840
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts324
O	-1.472867	-2.111410	-1.586594
O	-2.435118	-1.513618	-1.138072
O	-1.772453	-0.494996	0.401877
C	0.228546	0.378453	-0.303086
C	-0.475234	-0.807554	0.395542
C	1.091840	1.394019	0.490719
H	1.218793	1.054979	1.525081
H	0.606505	2.404623	0.594331
H	2.033335	1.598480	-0.033038
C	0.782500	0.058297	-1.659712
H	0.042500	-0.559981	-2.191543
H	1.698307	-0.539658	-1.553321
H	1.021274	0.961831	-2.240956
C	-0.715369	1.427652	-0.180094
H	-1.331306	1.447220	0.722320
H	-0.320949	-1.676164	-0.318645
H	-0.839632	2.204608	-0.948694
C	0.070607	-1.219519	1.740844
H	1.130515	-1.513646	1.695207
H	-0.513484	-2.075681	2.100473
H	-0.048309	-0.417935	2.487361

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	1.218381
O3	C5	1.334358
C4	C10	1.499933
C4	C6	1.551379
C4	C14	1.416659
C4	C5	1.545962
C5	H16	1.135055
C5	C18	1.509138
C6	H8	1.125880
C6	H9	1.096603
C6	H7	1.095887
C10	H11	1.101233
C10	H13	1.100559
C10	H12	1.098896
C14	H15	1.092755
C14	H17	1.099930
C18	H19	1.100908
C18	H20	1.097045
C18	H21	1.101801

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209005.3082715077	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20900530827151E6	Eh
Nuclear Repulsion	NaN

Report data

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