/CRN_T c177

Title:	/CRN_T c177
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334736
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 c177
O	-1.473761	0.419281	-0.468380
O	-2.527932	0.125432	0.374410
O	-0.230228	0.718739	1.461565
C	-0.183358	0.713726	0.121915
C	-0.396249	-0.571769	-0.570591
C	0.474702	1.895080	-0.500650
H	0.201804	1.994086	-1.555739
H	1.567876	1.820318	-0.422900
H	0.139625	2.792568	0.035105
C	0.977588	0.440360	2.090918
H	0.770790	0.329528	3.161721
H	1.710884	1.254517	1.961924
H	1.423458	-0.498163	1.720300
C	-0.670014	-1.777043	0.252448
H	0.254956	-2.351884	0.394773
H	-1.402674	-2.404974	-0.270018
H	-1.117310	-1.473491	1.203749
C	0.036904	-0.799651	-1.976304
H	0.137641	0.131983	-2.543015
H	-0.698499	-1.437481	-2.484832
H	1.003798	-1.321162	-1.986396

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	C5	1.467535
O1	O2	1.381274
O1	C4	1.449236
O3	C4	1.340479
O3	C10	1.390108
C4	C5	1.475596
C4	C6	1.488700
C5	C18	1.488483
C5	C14	1.484933
C6	H8	1.098482
C6	H7	1.094298
C6	H9	1.097632
C10	H12	1.103275
C10	H13	1.103170
C10	H11	1.096205
C14	H16	1.097296
C14	H17	1.094163
C14	H15	1.098302
C18	H19	1.095103
C18	H20	1.098292
C18	H21	1.098617

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209339.1467963457	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20933914679635E6	Eh
Nuclear Repulsion	NaN

Report data

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