/CRN_T ts129

Title:	/CRN_T ts129
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334601
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 ts129
O	-1.758049	-0.384696	0.478768
O	-0.881838	-1.340056	0.927544
O	0.124030	-1.556414	0.011325
C	0.886937	1.171456	-0.107040
C	0.384365	0.395437	-1.012861
C	1.297840	2.531726	-0.576830
H	1.143895	2.676721	-1.653174
H	2.360365	2.695937	-0.348243
H	0.714792	3.289842	-0.034755
C	0.971038	0.847130	1.338004
H	1.356493	-0.170269	1.469852
H	-0.060880	0.856130	1.723127
H	1.592179	1.575624	1.873530
C	-1.577706	-2.554356	1.126372
H	-2.323499	-2.346200	1.898950
H	-0.842904	-3.301390	1.443924
H	-2.057340	-2.817250	0.175578
C	-0.203985	-0.168442	-2.116132
H	-1.192858	0.213143	-2.389731
H	-0.379960	-1.076446	-1.312411
H	0.447084	-0.537626	-2.915799

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	1.371808
O2	O3	1.377693
O2	C14	1.413609
C4	C10	1.483379
C4	C5	1.294332
C4	C6	1.496621
C5	C18	1.371613
C6	H8	1.099171
C6	H7	1.096923
C6	H9	1.099332
C10	H13	1.096954
C10	H11	1.095929
C10	H12	1.101478
C14	H16	1.094912
C14	H15	1.093807
C14	H17	1.096892
C18	H20	1.225318
C18	H19	1.094684
C18	H21	1.095288

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208833.0957963713	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20883309579637E6	Eh
Nuclear Repulsion	NaN

Report data

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