/CRN_T ts71

Title:	/CRN_T ts71
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334702
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 ts71
O	-1.458039	0.273128	-0.197365
O	-2.274299	-0.091028	-1.467786
O	-2.691574	-1.251437	-1.009366
C	0.569017	0.296297	0.957505
C	-0.034348	0.154342	-0.420850
C	1.638593	1.044716	1.173324
H	2.112489	1.632372	0.385402
H	2.089455	1.093162	2.167442
H	-1.935838	-0.667627	0.059397
C	-0.086753	-0.480214	2.049224
H	-0.227914	-1.536567	1.777042
H	-1.077894	-0.064475	2.283599
H	0.514064	-0.446696	2.965703
C	0.274083	-1.201549	-1.011298
H	-0.020106	-2.019494	-0.341976
H	1.354303	-1.269395	-1.191630
H	-0.268144	-1.335570	-1.955264
C	0.316428	1.264213	-1.370472
H	0.088273	2.243892	-0.931724
H	-0.263393	1.138517	-2.293594
H	1.381595	1.223413	-1.627315

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	1.553339
O1	C5	1.446013
O1	H9	1.085928
O2	O3	1.315604
C4	C6	1.323141
C4	C5	1.511312
C4	C10	1.491594
C5	C14	1.510694
C5	C18	1.502212
C6	H8	1.092655
C6	H7	1.091209
C10	H11	1.099951
C10	H12	1.100059
C10	H13	1.096375
C14	H15	1.097075
C14	H16	1.097268
C14	H17	1.096834
C18	H19	1.097418
C18	H21	1.096455
C18	H20	1.097336

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209164.0649878725	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20916406498787E6	Eh
Nuclear Repulsion	NaN

Report data

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