/CRN_T c474

Title:	/CRN_T c474
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335011
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 c474
O	0.664194	1.187953	0.508949
O	-0.656841	0.906443	0.670687
C	-1.011478	-0.419983	0.185404
C	-1.536441	-1.148585	1.394219
H	-0.782302	-1.190463	2.189569
H	-1.848966	-2.166944	1.126232
H	-2.405877	-0.607556	1.786258
C	-2.060715	-0.211883	-0.866468
H	-1.605146	0.315180	-1.711971
H	-2.875048	0.403131	-0.464453
H	-2.460447	-1.180536	-1.192236
O	0.061640	-1.020636	-0.413007
O	0.140538	1.898282	-1.548723
C	0.941455	1.734966	-0.689937
C	2.382460	2.098616	-0.744381
H	2.916183	1.791100	0.160822
H	2.459104	3.186300	-0.868289
H	2.827829	1.629600	-1.630070
C	1.007198	-1.664538	0.380428
H	1.832310	-1.953114	-0.282720
H	0.604019	-2.580419	0.841463
H	1.406333	-1.006912	1.168224

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	1.346634
O1	O2	1.360346
O2	C3	1.456254
C3	C8	1.500213
C3	O12	1.367648
C3	C4	1.505882
C4	H7	1.096506
C4	H6	1.098428
C4	H5	1.096841
C8	H10	1.096812
C8	H9	1.095542
C8	H11	1.097360
O12	C19	1.392203
O13	C14	1.185603
C14	C15	1.487179
C15	H18	1.096710
C15	H17	1.097399
C15	H16	1.094906
C19	H20	1.097201
C19	H22	1.101093
C19	H21	1.101792

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406868.1206978974	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4068681206979E6	Eh
Nuclear Repulsion	NaN

Report data

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