/CRN_T f514

Title:	/CRN_T f514
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335203
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 f514
O	0.896677	0.662585	1.314174
O	0.023431	1.745293	1.243031
C	-1.928895	-0.401778	-0.338655
C	-2.832229	-1.209714	0.519132
H	-3.602164	-0.572677	0.978610
H	-2.275880	-1.669027	1.349874
H	-3.334336	-2.006640	-0.046465
C	-1.730417	-0.607810	-1.631457
H	-1.402644	0.427125	0.158503
H	-1.055665	0.033978	-2.204934
H	-2.242799	-1.413180	-2.169010
O	1.244143	2.511251	-0.724396
O	1.213958	1.154872	-1.002221
C	1.667978	0.423518	-0.004429
C	1.766609	-1.009549	-0.346033
H	0.826678	-1.322770	-0.818870
H	1.945142	-1.608475	0.553376
H	2.595132	-1.151058	-1.051808
C	2.281619	1.018320	1.166018
H	0.585821	2.478152	0.080024
H	2.425891	2.100128	1.168902
H	2.931951	0.417458	1.806635

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	C19	1.437554
O1	C14	1.546212
O1	O2	1.392794
C3	H9	1.100539
C3	C8	1.324077
C3	C4	1.484780
C4	H5	1.099880
C4	H7	1.098682
C4	H6	1.100284
C8	H11	1.095500
C8	H10	1.093644
O12	O13	1.384869
O12	H20	1.039988
O13	C14	1.317803
C14	C15	1.476517
C14	C19	1.449238
C15	H16	1.097794
C15	H18	1.097540
C15	H17	1.095227
C19	H21	1.091389
C19	H22	1.092867

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406306.5651407468	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40630656514075E6	Eh
Nuclear Repulsion	NaN

Report data

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