/CRN_T f112

Title:	/CRN_T f112
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335138
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f112
O	0.979794	-0.333084	0.033632
O	-2.425995	0.790396	-0.377854
O	-1.492611	1.481891	0.276895
C	-1.044662	0.980913	1.324653
C	1.052968	-0.675693	-1.120694
C	0.004319	1.733276	2.025125
H	0.206230	2.676824	1.505747
H	0.913995	1.116530	2.029721
H	-0.292759	1.929503	3.064715
C	-1.606859	-0.282852	1.786338
H	-1.368264	-1.043870	1.029925
H	-2.703175	-0.190766	1.755796
H	-1.224509	-0.571025	2.771000
C	2.311517	-1.279894	-1.655892
H	2.124104	-2.325914	-1.937688
H	3.097624	-1.242127	-0.893630
H	2.637278	-0.756530	-2.565080
C	-0.085952	-0.529774	-2.069047
H	-0.985232	-0.139084	-1.561489
H	-0.301448	-1.497245	-2.545227
H	0.203636	0.158524	-2.876946

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	C5	1.206318
O2	O3	1.333442
O3	C4	1.244763
C4	C10	1.458191
C4	C6	1.468698
C5	C18	1.489230
C5	C14	1.495139
C6	H8	1.099048
C6	H7	1.095812
C6	H9	1.098867
C10	H12	1.100600
C10	H13	1.094895
C10	H11	1.099198
C14	H16	1.095643
C14	H17	1.098478
C14	H15	1.099405
C18	H21	1.100144
C18	H19	1.104064
C18	H20	1.099630

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209497.8814592513	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20949788145925E6	Eh
Nuclear Repulsion	NaN

Report data

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