/CRN_T ts39

Title:	/CRN_T ts39
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335020
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 ts39
O	-1.163842	1.337546	-0.332269
O	-2.191415	0.327802	-0.425870
O	-2.073658	-0.525304	0.565156
C	0.029432	0.703316	0.146504
C	-0.005374	-0.720453	-0.372192
C	1.143829	1.489838	-0.505713
H	1.094934	1.430233	-1.599038
H	2.116756	1.103565	-0.173263
H	1.072741	2.544730	-0.208320
C	0.118739	0.833780	1.646619
H	-0.720906	0.314959	2.118623
H	0.063535	1.898966	1.907801
H	1.073352	0.439574	2.021197
C	0.455054	-1.834873	0.483653
H	-0.031338	-1.802824	1.464741
H	1.543971	-1.761023	0.631781
H	0.242636	-2.800376	0.009792
C	-0.347208	-0.866392	-1.676478
H	-0.353081	0.002743	-2.344239
H	-1.690872	-0.260542	-1.219119
H	-0.377284	-1.855266	-2.139365

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	C4	1.433658
O1	O2	1.443693
O2	H20	1.107220
O2	O3	1.312931
C4	C10	1.508423
C4	C6	1.511915
C4	C5	1.515709
C5	C18	1.356212
C5	C14	1.478647
C6	H8	1.098324
C6	H9	1.098314
C6	H7	1.096039
C10	H13	1.098633
C10	H12	1.098127
C10	H11	1.094059
C14	H16	1.101424
C14	H17	1.096295
C14	H15	1.095508
C18	H21	1.092264
C18	H19	1.096054

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209124.575883297	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091245758833E6	Eh
Nuclear Repulsion	NaN

Report data

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