/CRN_T c210

Title:	/CRN_T c210
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335221
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 c210
O	-0.384967	-0.134686	-1.152211
O	-2.670315	1.065691	-0.736322
O	-2.279262	0.680038	0.529655
C	0.280946	-0.819175	-0.110910
C	0.073586	0.633482	-0.065897
C	-0.555598	-1.739380	0.720223
H	-1.535365	-1.302597	0.940084
H	-0.038363	-1.967596	1.662643
H	-0.705683	-2.687201	0.184294
C	1.604564	-1.398567	-0.501469
H	2.256470	-1.507925	0.376466
H	2.113365	-0.783380	-1.250433
H	1.455051	-2.396913	-0.935381
C	1.160952	1.616484	-0.349906
H	1.539649	2.043511	0.589825
H	0.756267	2.439962	-0.955111
H	2.002307	1.174206	-0.891661
C	-1.034701	1.231995	0.780222
H	-2.123487	0.468505	-1.286427
H	-1.078153	2.320304	0.602469
H	-0.837260	1.063241	1.849848

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	1.407277
O1	C4	1.412895
O2	O3	1.379980
O2	H19	0.978911
O3	C18	1.384331
C4	C5	1.468073
C4	C10	1.496729
C4	C6	1.495782
C5	C14	1.493090
C5	C18	1.517378
C6	H8	1.098986
C6	H9	1.099141
C6	H7	1.095016
C10	H11	1.098959
C10	H12	1.094660
C10	H13	1.098785
C14	H15	1.099481
C14	H17	1.094069
C14	H16	1.099164
C18	H21	1.100709
C18	H20	1.103585

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209529.4158629111	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20952941586291E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License