/CRN_T f106

Title:	/CRN_T f106
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335112
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 f106
O	-1.844434	0.332525	2.248816
O	-2.186893	0.022136	1.162566
O	-1.371564	1.864676	-0.122612
C	0.292717	-0.814615	-0.825716
C	1.273363	-1.396881	-0.235162
C	0.977409	-0.022571	0.248018
H	0.500089	0.108654	1.234190
H	-0.636138	1.240424	-0.210908
H	1.662581	0.801236	-0.018832
C	-0.787806	-0.765113	-1.815716
H	-0.877367	-1.717912	-2.351491
H	-0.603449	0.034312	-2.548324
H	-1.744852	-0.535686	-1.326983
C	2.175893	-2.528420	-0.014082
H	1.951558	-3.362453	-0.690900
H	2.094165	-2.884799	1.022875
H	3.220474	-2.221555	-0.167884
C	-1.077204	2.763092	0.882686
H	-0.044545	3.146465	0.827189
H	-1.208683	2.320935	1.894056
H	-1.765313	3.615550	0.808213

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	1.180491
O3	H8	0.968679
O3	C18	1.380009
C4	C6	1.499681
C4	C5	1.284311
C4	C10	1.466315
C5	C14	1.464178
C5	C6	1.486533
C6	H9	1.104231
C6	H7	1.103444
C10	H12	1.099901
C10	H13	1.098833
C10	H11	1.096769
C14	H17	1.099532
C14	H16	1.099529
C14	H15	1.097278
C18	H20	1.111602
C18	H21	1.098054
C18	H19	1.102923

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209116.8106092503	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20911681060925E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License