/CRN_T ts763

Title:	/CRN_T ts763
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334869
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 ts763
O	0.453852	-0.645730	-1.440922
O	0.353554	-0.391251	-0.107916
C	-1.289682	0.169394	0.460500
C	-1.818494	-1.004376	1.205554
H	-1.170647	-1.222269	2.061473
H	-1.912787	-1.883122	0.556805
H	-2.817484	-0.740490	1.581759
C	-1.928986	0.500960	-0.840255
H	-2.125405	-0.387226	-1.450589
H	-1.297166	1.212963	-1.385138
H	-2.880746	0.993782	-0.593395
O	-0.734385	1.099893	1.123377
O	0.846476	1.820480	-0.707282
C	0.792142	1.106671	0.234848
C	1.736724	-1.118091	-1.702052
H	2.492069	-0.333860	-1.534366
H	1.737213	-1.391956	-2.764212
H	1.965690	-2.004064	-1.089599
C	1.722922	1.051609	1.390941
H	1.462788	0.243762	2.079859
H	1.670840	2.012779	1.915122
H	2.741514	0.910141	1.005488

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	C15	1.391787
O1	O2	1.360781
O2	C14	1.598004
C3	O12	1.270271
C3	C8	1.486811
C3	C4	1.487442
C4	H5	1.095345
C4	H7	1.099612
C4	H6	1.096340
C8	H9	1.095428
C8	H11	1.099846
C8	H10	1.096832
O13	C14	1.183253
C14	C19	1.485238
C14	O12	1.766299
C15	H16	1.101673
C15	H17	1.096898
C15	H18	1.101123
C19	H22	1.098234
C19	H21	1.096050
C19	H20	1.093113

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406687.9243074541	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40668792430745E6	Eh
Nuclear Repulsion	NaN

Report data

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