/CRN_T ts509

Title:	/CRN_T ts509
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335242
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 ts509
O	-1.631883	2.103375	0.713641
O	-2.352860	1.077930	1.370348
C	-1.966341	0.230251	0.490076
C	-2.271810	0.366484	-0.941792
H	-2.865982	1.264989	-1.129931
H	-2.776718	-0.550171	-1.282448
H	-1.318722	0.450813	-1.483102
C	-1.323368	-0.969379	1.016269
H	-1.837888	-1.279088	1.937000
H	-0.315835	-0.630914	1.327251
H	-1.241270	-1.783594	0.289888
O	0.722207	1.334017	1.133468
O	0.912127	0.873773	-0.153546
C	1.874659	-0.062474	-0.202296
C	2.060506	-0.503090	-1.606436
H	2.329614	0.354955	-2.237699
H	1.130870	-0.931363	-2.007834
H	2.852610	-1.256505	-1.672367
C	2.543586	-0.507142	0.852638
H	-0.193570	1.779591	1.028251
H	2.359990	-0.093286	1.842578
H	3.310077	-1.269170	0.716042

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	1.415136
O2	C3	1.281732
C3	C4	1.470414
C3	C8	1.459248
C4	H7	1.099320
C4	H5	1.093503
C4	H6	1.100561
C8	H10	1.107426
C8	H9	1.099270
C8	H11	1.094218
O12	H20	1.023844
O12	O13	1.379964
O13	C14	1.343654
C14	C15	1.483338
C14	C19	1.325926
C15	H18	1.095175
C15	H17	1.099437
C15	H16	1.098706
C19	H21	1.088561
C19	H22	1.089428

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406367.0578878075	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40636705788781E6	Eh
Nuclear Repulsion	NaN

Report data

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