/CRN_T c201

Title:	/CRN_T c201
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335153
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 c201
O	-1.918525	-1.095940	-0.653737
O	-1.741351	0.047840	-0.135262
O	0.108318	2.059723	-1.780128
C	-0.474050	0.186050	0.552590
C	0.662480	0.059775	-0.468962
C	-0.548999	1.573170	1.135318
H	0.329295	1.754708	1.768532
H	-1.450895	1.670036	1.754101
H	-0.565901	2.327778	0.340664
C	-0.423858	-0.857469	1.635524
H	-0.573389	-1.859898	1.217874
H	-1.211299	-0.665397	2.377012
H	0.547879	-0.825404	2.145939
C	1.112012	-1.355388	-0.758657
H	1.494694	-1.859360	0.137273
H	1.925050	-1.349410	-1.499074
H	0.285422	-1.957233	-1.160077
C	0.340417	0.742101	-1.788230
H	1.141320	0.527212	-2.529605
H	-0.550068	0.268192	-2.262353
H	1.511450	0.608913	-0.028742

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.268242
O2	C4	1.448550
O3	C18	1.337933
C4	C6	1.506416
C4	C10	1.504724
C4	C5	1.533367
C5	H21	1.102768
C5	C18	1.519789
C5	C14	1.512841
C6	H8	1.098040
C6	H9	1.095990
C6	H7	1.097869
C10	H11	1.096201
C10	H12	1.098526
C10	H13	1.098101
C14	H15	1.096870
C14	H16	1.099675
C14	H17	1.098457
C18	H19	1.112322
C18	H20	1.114606

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209017.6672117217	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20901766721172E6	Eh
Nuclear Repulsion	NaN

Report data

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