/CRN_T f267

Title:	/CRN_T f267
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335006
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 f267
O	-3.727720	-0.458886	0.565442
O	-3.371235	0.842401	0.353046
O	-3.071649	1.392249	1.562942
C	0.620967	0.250738	0.323451
C	1.732546	-0.383419	-0.402062
C	-0.167049	1.236029	0.558595
H	-0.508015	2.249578	0.365108
H	-2.146138	1.108054	1.697140
H	-4.646871	-0.393511	0.871000
C	-0.418483	-0.011200	1.353251
H	2.470011	-0.684426	0.362346
H	-1.273264	-0.660426	1.102804
H	-0.123279	-0.059358	2.413992
C	1.244691	-1.639069	-1.095114
H	0.771281	-2.331261	-0.385342
H	2.079048	-2.163803	-1.580709
H	0.503498	-1.390818	-1.868600
C	2.383627	0.585634	-1.360317
H	2.751960	1.478269	-0.836583
H	1.663185	0.915662	-2.122956
H	3.232889	0.117565	-1.877432

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	1.365849
O1	H9	0.970813
O2	O3	1.362326
O3	H8	0.977418
C4	C5	1.471099
C4	C10	1.486457
C4	C6	1.283379
C5	H11	1.103983
C5	C14	1.514919
C5	C18	1.510372
C6	H7	1.086727
C6	C10	1.500093
C10	H12	1.102211
C10	H13	1.102105
C14	H17	1.099671
C14	H16	1.098772
C14	H15	1.098646
C18	H21	1.098973
C18	H19	1.098528
C18	H20	1.099806

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209145.2255543799	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20914522555438E6	Eh
Nuclear Repulsion	NaN

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