/CRN_T f191

Title:	/CRN_T f191
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334603
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 f191
O	-0.252261	-0.268931	-2.719769
O	-1.764492	1.170565	-1.195526
O	-1.464053	0.368167	-0.105930
C	-0.112554	0.544909	0.481636
C	0.420143	-0.768380	0.929309
C	0.780238	1.395148	-0.346173
H	0.959536	0.887397	-1.305325
H	1.729750	1.527430	0.189677
H	0.326261	2.367249	-0.557096
C	-1.303453	1.098825	1.109629
H	-0.924382	0.316048	-2.260050
H	-1.523477	2.155824	0.944554
H	-1.779003	0.604994	1.959819
C	0.357637	-1.116049	2.205456
H	-0.081210	-0.463592	2.964594
H	0.760933	-2.073369	2.544798
H	-0.737529	-0.752746	-3.392863
C	1.025209	-1.599255	-0.146424
H	2.041173	-1.244632	-0.377718
H	0.447358	-1.499030	-1.080695
H	1.094177	-2.650573	0.158096

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	H11	1.002641
O1	H17	0.960529
O2	O3	1.386119
O3	C4	1.484257
O3	C10	1.427318
C4	C10	1.455829
C4	C5	1.486238
C4	C6	1.485010
C5	C14	1.324135
C5	C18	1.487837
C6	H9	1.093419
C6	H8	1.098274
C6	H7	1.099968
C10	H13	1.092172
C10	H12	1.092203
C14	H16	1.092823
C14	H15	1.092967
C18	H21	1.096703
C18	H19	1.100653
C18	H20	1.103095

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209351.604673769	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20935160467377E6	Eh
Nuclear Repulsion	NaN

Report data

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