/CRN_T ts413

Title:	/CRN_T ts413
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334951
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 ts413
O	0.333720	0.613730	-1.111884
O	-0.560952	-1.086164	-0.923412
C	-1.532423	-0.946464	-0.091409
C	-1.695398	-1.764360	0.979532
H	-0.217494	-0.771756	1.594774
H	-1.031783	-2.624713	1.100173
H	-2.584140	-1.697292	1.608641
C	-2.480320	0.189168	-0.331182
H	-2.751726	0.209968	-1.395305
H	-1.988454	1.141870	-0.086626
H	-3.388617	0.108770	0.277232
O	0.690293	-0.422493	1.834491
O	0.775158	0.775409	1.164754
C	1.341537	0.641619	-0.059372
C	1.591181	1.944396	-0.646224
H	1.221358	2.814923	-0.094251
H	0.183623	1.649829	-1.269616
H	2.330012	2.054225	-1.440861
C	2.279400	-0.497402	-0.242932
H	1.688573	-1.419500	-0.230389
H	3.009631	-0.508827	0.573668
H	2.786819	-0.404934	-1.209803

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	C14	1.457482
O1	H17	1.058730
O2	C3	1.286662
C3	C4	1.357360
C3	C8	1.498553
C4	H6	1.093228
C4	H7	1.090935
H5	O12	1.001761
C8	H10	1.099718
C8	H11	1.096191
C8	H9	1.098386
O12	O13	1.375033
O13	C14	1.355422
C14	C15	1.450499
C14	C19	1.486826
C15	H16	1.095107
C15	H18	1.090588
C19	H20	1.095216
C19	H22	1.095840
C19	H21	1.095537

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406310.3736854785	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40631037368548E6	Eh
Nuclear Repulsion	NaN

Report data

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