/CRN_T f414

Title:	/CRN_T f414
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334646
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 f414
O	0.118424	0.451915	0.892762
O	-0.987515	1.184441	0.578361
C	-2.072295	0.412341	0.293241
C	-3.204298	1.318162	-0.005147
H	-3.407962	1.968464	0.856511
H	-4.104153	0.740888	-0.241743
H	-2.951289	1.961652	-0.858744
C	-2.087566	-0.908270	0.291522
H	-1.204870	-1.512671	0.499438
H	-0.093905	-1.558952	-1.604739
H	-3.020441	-1.417145	0.050721
O	0.277832	-2.342094	-1.176642
O	0.595358	0.545471	-1.287178
C	0.912733	0.249253	-0.180553
C	3.183448	0.753846	0.644388
H	2.801753	1.356068	1.479823
H	3.371522	1.426040	-0.203897
H	4.143972	0.321308	0.952156
C	2.205088	-0.335768	0.268106
H	2.575196	-0.940564	-0.567155
H	0.937256	-2.668332	-1.797040
H	2.011710	-1.006054	1.115812

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	1.363285
O1	C14	1.350556
O2	C3	1.361682
C3	C8	1.320700
C3	C4	1.480196
C4	H5	1.098556
C4	H7	1.098507
C4	H6	1.094972
C8	H9	1.089809
C8	H11	1.089585
H10	O12	0.966834
O12	H21	0.962375
O13	C14	1.188736
C14	C19	1.487859
C15	H18	1.097459
C15	H16	1.098323
C15	H17	1.098546
C15	C19	1.511964
C19	H22	1.097855
C19	H20	1.095636

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406873.0394168512	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40687303941685E6	Eh
Nuclear Repulsion	NaN

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