/CRN_T c146

Title:	/CRN_T c146
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334837
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 c146
O	-1.584957	-0.820067	-0.268197
O	-1.683609	0.548507	0.467382
O	-2.125187	1.484305	-0.263133
C	-0.146644	0.446185	0.573459
C	-0.209907	-0.612421	-0.519039
C	0.486288	1.756198	0.284543
H	-0.089176	2.260756	-0.501242
H	1.515389	1.590286	-0.060835
H	0.511934	2.398080	1.174078
C	0.059778	-0.066502	1.959601
H	1.121231	-0.299133	2.120540
H	-0.538559	-0.968809	2.134046
H	-0.240158	0.702150	2.683813
C	0.574250	-1.874385	-0.296550
H	1.650173	-1.689269	-0.422904
H	0.272525	-2.620456	-1.043823
H	0.397136	-2.300381	0.697203
C	-0.017400	-0.074763	-1.914267
H	1.027221	0.207952	-2.105288
H	-0.677938	0.786987	-2.066738
H	-0.302389	-0.855220	-2.632649

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	1.556856
O1	C5	1.413082
O2	O3	1.266634
O2	C4	1.544015
C4	C5	1.522564
C4	C10	1.492263
C4	C6	1.483310
C5	C18	1.507579
C5	C14	1.502317
C6	H9	1.097243
C6	H8	1.098117
C6	H7	1.096903
C10	H11	1.098500
C10	H12	1.096629
C10	H13	1.097848
C14	H17	1.095622
C14	H15	1.099019
C14	H16	1.098216
C18	H19	1.098931
C18	H21	1.098364
C18	H20	1.096435

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209224.7136557638	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20922471365576E6	Eh
Nuclear Repulsion	NaN

Report data

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