/CRN_T ts197

Title:	/CRN_T ts197
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334981
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 ts197
O	-2.566744	-0.134460	-1.074431
O	-2.639317	-0.428538	0.239773
O	-2.666740	-1.825977	0.336601
C	0.696562	0.511604	-0.776187
C	0.900128	0.153331	0.597575
C	0.887166	1.843721	-0.950457
H	1.364911	2.481762	-0.207748
H	-3.212700	-2.019400	-0.445725
H	0.477994	2.337657	-1.837047
C	-0.036524	-0.349777	-1.665665
H	0.245466	-1.407732	-1.583643
H	0.018781	-0.013398	-2.707750
H	-1.350351	-0.251873	-1.358831
C	0.019670	-0.813504	1.180529
H	-0.082910	-1.712932	0.552916
H	-1.029860	-0.419399	1.017976
H	0.218926	-1.053036	2.229960
C	1.968914	0.709434	1.435282
H	2.540856	1.520374	0.975573
H	2.663352	-0.127924	1.618812
H	1.582423	1.000067	2.422490

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	H13	1.254704
O1	O2	1.348659
O2	O3	1.401057
O3	H8	0.973406
C4	C5	1.434231
C4	C6	1.356922
C4	C10	1.438945
C5	C18	1.467415
C5	C14	1.431717
C6	H7	1.089473
C6	H9	1.094274
C10	H13	1.352728
C10	H12	1.096426
C10	H11	1.097960
C14	H17	1.094708
C14	H16	1.132808
C14	H15	1.101541
C18	H21	1.099283
C18	H20	1.103220
C18	H19	1.093652

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208990.115518788	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20899011551879E6	Eh
Nuclear Repulsion	NaN

Report data

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