/CRN_T f777

Title:	/CRN_T f777
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335141
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 f777
O	-0.186281	-1.867706	1.055668
O	0.091051	-0.567983	1.151791
C	-0.824524	0.234992	0.888995
C	-0.505508	1.670305	0.996046
H	-1.171578	2.093030	1.767332
H	-0.831918	2.121195	0.045917
H	0.785999	1.047692	-1.945286
C	-2.119740	-0.299311	0.493115
H	-2.429654	-1.039118	1.246309
H	-1.951858	-0.893001	-0.419900
H	-2.863706	0.487322	0.332976
O	-0.144724	0.742909	-2.042762
O	0.086227	-0.630269	-1.937504
C	1.292621	-0.881463	-1.643418
C	1.457107	-2.314359	-1.430668
H	0.774616	-2.941082	-2.023713
H	1.142085	-2.416076	-0.364505
H	2.500913	-2.627130	-1.535345
C	0.941501	1.965158	1.285772
H	1.253603	1.533715	2.245594
H	1.113828	3.048051	1.322881
H	1.589939	1.533128	0.510704

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	1.332454
O2	C3	1.245836
C3	C4	1.474230
C3	C8	1.455949
C4	H5	1.103281
C4	H6	1.101177
C4	C19	1.504897
H7	O12	0.984195
C8	H9	1.100301
C8	H10	1.101930
C8	H11	1.094496
O12	O13	1.396437
O13	C14	1.266875
C14	C15	1.457913
C15	H18	1.094675
C15	H17	1.116373
C15	H16	1.100126
C19	H21	1.097146
C19	H22	1.099023
C19	H20	1.097639

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406274.1613687996	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4062741613688E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License