/CRN_T c484

Title:	/CRN_T c484
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334772
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

20
/CRN_T c484
O	0.059391	1.114731	-0.364144
O	-0.379493	0.732332	0.881020
C	-1.514512	-0.025739	0.795801
C	-1.872578	-0.683051	1.887082
H	-2.803240	-1.248490	1.904912
H	-1.257368	-0.638319	2.787234
C	-2.244730	0.002466	-0.492680
H	-1.633201	-0.406528	-1.308794
H	-2.489510	1.035624	-0.773042
H	-3.168491	-0.578778	-0.400603
O	0.959454	-0.838017	-2.121537
O	1.451432	0.481621	-1.990930
C	1.275534	0.449145	-0.607774
C	2.382225	1.063600	0.171121
H	3.333619	0.558349	-0.030545
H	2.144992	1.005069	1.240896
H	2.462695	2.121162	-0.111402
C	1.093935	-1.040196	-0.726298
H	1.996061	-1.621210	-0.480100
H	0.203784	-1.483773	-0.260216

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	1.374512
O1	C13	1.407610
O2	C3	1.367553
C3	C7	1.481283
C3	C4	1.323315
C4	H6	1.091220
C4	H5	1.089114
C7	H9	1.098151
C7	H8	1.098765
C7	H10	1.095289
O11	O12	1.414406
O11	C18	1.416211
O12	C13	1.394673
C13	C18	1.505046
C13	C14	1.486270
C14	H16	1.097326
C14	H15	1.095946
C14	H17	1.097603
C18	H20	1.098346
C18	H19	1.100919

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1403290.055100827	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40329005510083E6	Eh
Nuclear Repulsion	NaN

Report data

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