/CRN_T ts290

Title:	/CRN_T ts290
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334801
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 ts290
O	-2.391037	0.320530	-0.481412
O	-1.445758	1.318166	-0.151219
O	-1.680365	1.618142	1.133559
C	0.037857	-0.672123	0.161377
C	1.030843	0.113353	-0.626717
C	-1.054920	-1.273009	-0.472780
H	-1.715959	-1.923595	0.104468
H	-1.109426	-1.290676	-1.562374
H	-2.898650	0.411036	0.359998
C	0.010451	-0.532596	1.628083
H	1.006732	-0.430571	2.071425
H	-0.535651	-1.352802	2.111709
H	-0.609781	0.417116	1.758270
C	1.464015	-0.306977	-1.806647
H	1.144917	-1.256896	-2.246534
H	2.171060	0.289445	-2.386893
H	0.166934	-1.876849	-0.198492
C	1.506320	1.367183	0.020975
H	0.666334	1.914119	0.472433
H	2.011222	2.008565	-0.710994
H	2.224863	1.138439	0.821766

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	1.413456
O1	H9	0.986830
O2	O3	1.340030
C4	C5	1.491337
C4	H17	1.263934
C4	C10	1.473583
C4	C6	1.399064
C5	C14	1.325348
C5	C18	1.489186
C6	H7	1.092451
C6	H8	1.091099
C6	H17	1.390246
C10	H12	1.097661
C10	H13	1.141748
C10	H11	1.095234
C14	H16	1.091933
C14	H15	1.094381
C18	H19	1.099332
C18	H20	1.096391
C18	H21	1.099952

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208976.081811892	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20897608181189E6	Eh
Nuclear Repulsion	NaN

Report data

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