/CRN_T ts243

Title:	/CRN_T ts243
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334838
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 ts243
O	-1.419056	1.779777	-0.979151
O	-2.365362	1.434362	0.039252
O	-1.942084	0.440558	0.753478
C	0.262786	0.651946	0.246842
C	-0.127360	-0.581814	-0.283014
C	-0.113406	1.886566	-0.522486
H	0.480337	2.021792	-1.439859
H	3.650708	-0.872812	0.683593
H	0.038780	2.782357	0.105976
C	0.229565	0.783993	1.596448
H	0.301907	-0.069036	2.273630
H	0.216722	1.775214	2.057344
H	3.028856	-0.432090	0.587044
C	-0.103514	-1.810314	0.551794
H	-0.854174	-1.725604	1.349365
H	0.881106	-1.956819	1.019520
H	-0.338983	-2.700004	-0.044272
C	-0.394017	-0.788185	-1.722188
H	-0.332636	0.125475	-2.319195
H	-1.406369	-1.199016	-1.845536
H	0.306195	-1.546345	-2.108586

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	1.432464
O1	C6	1.387324
O2	O3	1.294962
C4	C10	1.356458
C4	C6	1.502556
C4	C5	1.398258
C5	C14	1.485491
C5	C18	1.478146
C6	H7	1.101086
C6	H9	1.104792
C10	H12	1.093210
C10	H11	1.091543
C14	H16	1.099868
C14	H17	1.096489
C14	H15	1.098538
C18	H19	1.093142
C18	H20	1.099479
C18	H21	1.102002

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208921.5094586522	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20892150945865E6	Eh
Nuclear Repulsion	NaN

Report data

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