/CRN_T ts537

Title:	/CRN_T ts537
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335113
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts537
O	-0.565340	0.185186	-1.725338
O	-0.476326	0.039653	0.103486
C	-1.385374	0.071531	0.977247
C	-1.001331	-0.254198	2.344662
H	-0.040071	0.267765	2.537092
H	-0.769854	-1.327387	2.457011
H	-1.773374	0.025762	3.069754
C	-2.716091	0.485640	0.510791
H	-3.436358	-0.342639	0.594208
H	-2.635912	0.778784	-0.544798
H	-3.100520	1.319903	1.115824
O	2.691388	1.588571	0.012712
O	2.108886	1.152933	-1.154573
C	1.721112	-0.185013	-0.964456
C	1.324191	-0.662083	-2.344677
H	0.531754	0.060497	-2.764086
H	0.901697	-1.671135	-2.334815
H	2.175664	-0.605530	-3.043460
C	0.825130	-0.326611	0.225214
H	2.018958	1.296525	0.668020
H	2.630075	-0.750299	-0.669317
H	0.971699	-1.147856	0.929501

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O2	C3	1.261287
O2	C19	1.357480
C3	C8	1.469651
C3	C4	1.457193
C4	H6	1.103602
C4	H7	1.095531
C4	H5	1.110629
C8	H11	1.099929
C8	H10	1.098467
C8	H9	1.100813
O12	H20	0.983301
O12	O13	1.375370
O13	C14	1.405921
C14	C19	1.496044
C14	H21	1.110347
C14	C15	1.513325
C15	H16	1.151513
C15	H17	1.093976
C15	H18	1.102952
C19	H22	1.091763

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405929.6681172277	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40592966811723E6	Eh
Nuclear Repulsion	NaN

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