/CRN_T c481

Title:	/CRN_T c481
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334732
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 c481
O	-1.031654	0.391203	-1.720938
O	-0.493892	0.543112	-0.430426
C	-1.317065	-0.036157	0.554709
C	-1.548491	0.875062	1.694778
H	-0.621342	1.155914	2.208761
H	-2.224238	0.407497	2.419766
H	-2.015117	1.797509	1.320711
C	-1.866898	-1.203305	0.304267
H	-1.700297	-1.677285	-0.663505
H	0.220024	0.843969	-2.532236
H	-2.541834	-1.656970	1.030136
O	1.230286	0.947617	-2.604379
O	1.507056	1.178447	-1.267553
C	0.999792	0.214702	-0.476330
C	1.553363	0.442803	0.891377
H	1.425445	1.493667	1.177840
H	2.627350	0.225353	0.849165
H	1.091284	-0.223106	1.629796
C	1.140581	-1.179706	-0.997358
H	2.192078	-1.329840	-1.270259
H	0.519092	-1.302518	-1.888776
H	0.854478	-1.907968	-0.229546

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	1.406302
O2	C3	1.408423
O2	C14	1.530049
C3	C8	1.314258
C3	C4	1.477713
C4	H6	1.095836
C4	H7	1.099352
C4	H5	1.096659
C8	H11	1.090062
C8	H9	1.090411
H10	O12	1.018124
O12	O13	1.384554
O13	C14	1.346164
C14	C19	1.495215
C14	C15	1.493015
C15	H17	1.096592
C15	H16	1.096694
C15	H18	1.096456
C19	H21	1.093598
C19	H20	1.096658
C19	H22	1.096247

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406410.2494124395	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40641024941244E6	Eh
Nuclear Repulsion	NaN

Report data

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