/CRN_T ts250

Title:	/CRN_T ts250
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334684
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 ts250
O	-3.431902	-0.349617	-0.450832
O	-2.869883	-1.654769	-0.468634
O	-2.815859	-2.057112	0.764082
C	0.579870	-0.522828	0.023543
C	0.720522	0.837932	0.011476
C	-0.703838	-1.068830	0.142547
H	-4.003961	-0.468272	0.330216
H	-0.878491	-2.141584	0.136412
H	-1.550399	-0.430942	0.358336
C	1.767498	-1.421604	-0.108649
H	2.374771	-1.177400	-0.991774
H	1.448291	-2.466562	-0.202463
H	2.425437	-1.357708	0.771059
C	2.070316	1.439219	-0.096883
H	2.813979	0.892576	0.497408
H	2.072176	2.495808	0.198665
H	2.404829	1.389083	-1.146749
C	-0.402415	1.801187	0.051184
H	-1.394894	1.354080	-0.066050
H	-0.262740	2.542605	-0.749836
H	-0.363307	2.364739	0.996942

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	1.421127
O1	H7	0.975381
O2	O3	1.297839
C4	C5	1.368063
C4	C10	1.495237
C4	C6	1.400066
C5	C14	1.481631
C5	C18	1.480008
C6	H9	1.081726
C6	H8	1.086895
C10	H13	1.100388
C10	H11	1.099239
C10	H12	1.096646
C14	H16	1.097147
C14	H17	1.103010
C14	H15	1.097742
C18	H20	1.100383
C18	H21	1.101626
C18	H19	1.094835

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209037.3504637217	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20903735046372E6	Eh
Nuclear Repulsion	NaN

Report data

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