/CRN_T f419

Title:	/CRN_T f419
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334808
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 f419
O	1.330843	0.006639	2.183908
O	-0.509062	-0.060246	-0.301168
C	-0.887237	-0.960978	0.325481
C	-4.093466	0.381840	-1.015681
H	-3.534778	0.726291	-0.137545
H	-5.163763	0.352083	-0.780631
H	-3.919656	1.072863	-1.848649
C	-1.360333	-1.958232	1.014178
H	-2.434760	-2.128164	1.058652
H	-0.633478	-2.558357	1.560538
H	-3.754025	-0.621131	-1.301019
O	1.673224	-1.683027	0.669670
O	1.781744	-0.402859	1.011095
C	2.213019	0.446161	0.157652
C	2.179581	1.827823	0.603482
H	1.126110	2.067511	0.826388
H	2.597862	2.502566	-0.149327
H	2.695167	1.909354	1.572248
C	2.617518	-0.102991	-1.126383
H	1.715360	-0.515072	-1.608204
H	3.278213	-0.966390	-0.961401
H	3.081918	0.664317	-1.753282

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	O13	1.321549
O2	C3	1.160614
C3	C8	1.301015
C4	H6	1.096206
C4	H7	1.096157
C4	H5	1.096313
C4	H11	1.096626
C8	H10	1.089486
C8	H9	1.088691
O12	O13	1.329352
O13	C14	1.278748
C14	C15	1.452196
C14	C19	1.453937
C15	H18	1.100448
C15	H17	1.094056
C15	H16	1.103150
C19	H21	1.099633
C19	H20	1.102657
C19	H22	1.094271

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406158.5214360582	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40615852143606E6	Eh
Nuclear Repulsion	NaN

Report data

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