/CRN_T ts19

Title:	/CRN_T ts19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334687
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 ts19
O	-2.495880	0.126627	0.344340
O	-1.680105	1.087007	0.137525
O	-1.449721	1.792918	1.167919
C	0.779401	0.291972	0.181200
C	0.089039	-0.832634	-0.245164
C	1.361261	1.219460	-0.828140
H	0.596191	1.548767	-1.546372
H	2.159895	0.729596	-1.405537
H	1.786409	2.110471	-0.351674
C	0.841671	0.670501	1.554185
H	-0.187964	1.279706	1.634818
H	1.623464	1.396795	1.801314
H	0.763620	-0.129262	2.297258
C	-0.674792	-1.623222	0.645468
H	-0.392535	-1.633920	1.702292
H	-1.003648	-2.598301	0.271344
H	-1.698271	-0.924718	0.620393
C	-0.065288	-1.085872	-1.704046
H	0.881118	-0.966220	-2.247652
H	-0.782046	-0.366151	-2.132162
H	-0.451820	-2.093520	-1.897309

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	1.276946
O2	O3	1.270078
C4	C10	1.425570
C4	C5	1.386768
C4	C6	1.489149
C5	C18	1.488718
C5	C14	1.414812
C6	H8	1.100532
C6	H9	1.096209
C6	H7	1.099833
C10	H13	1.094472
C10	H12	1.095343
C10	H11	1.199075
C14	H17	1.239373
C14	H15	1.093920
C14	H16	1.094941
C18	H19	1.097957
C18	H20	1.102282
C18	H21	1.096409

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209051.2844608154	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20905128446082E6	Eh
Nuclear Repulsion	NaN

Report data

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