/CRN_T ts53

Title:	/CRN_T ts53
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334903
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 ts53
O	-1.675841	1.893286	-0.647791
O	-1.516237	1.985975	-1.992323
O	-2.419135	1.083296	-2.570631
C	0.650140	0.249261	0.500790
C	0.179022	-1.050997	0.079349
C	0.576273	1.335571	-0.382080
H	0.158560	1.217472	-1.392561
H	1.685680	0.918298	-0.462110
H	0.665174	2.347611	0.018959
C	1.172906	0.430410	1.869699
H	1.866222	-0.368429	2.161483
H	0.300047	0.367869	2.539230
H	1.639374	1.411806	2.012968
C	0.813396	-2.295138	0.604217
H	1.895972	-2.318312	0.410502
H	0.369982	-3.176306	0.124988
H	0.667196	-2.402387	1.689270
C	-0.939105	-1.007206	-0.654797
H	-1.417684	-0.030651	-0.883432
H	-3.224197	1.344835	-2.092574
H	-1.447744	-1.936265	-0.933156

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	1.357141
O2	O3	1.401604
O3	H20	0.972145
C4	C10	1.476486
C4	C6	1.401779
C4	C5	1.445765
C5	C18	1.338319
C5	C14	1.491912
C6	H9	1.092227
C6	H8	1.187984
C6	H7	1.099774
C10	H13	1.096018
C10	H11	1.097255
C10	H12	1.101847
C14	H16	1.096692
C14	H17	1.100099
C14	H15	1.100015
C18	H19	1.111292
C18	H21	1.095148

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209005.784340164	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20900578434016E6	Eh
Nuclear Repulsion	NaN

Report data

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