/CRN_T c7

Title:	/CRN_T c7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334894
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 c7
O	-2.024398	1.599266	-1.327082
O	-2.156880	0.812599	-0.259211
O	-1.572060	-0.491923	-0.379136
C	0.332129	0.442570	0.702170
C	-0.140532	-0.433566	-0.449522
C	0.206387	1.767651	0.616354
H	-0.196022	2.244620	-0.290219
H	0.491862	2.407114	1.456159
H	-1.537128	1.196057	0.446212
C	0.838945	-0.210921	1.939265
H	1.719857	-0.832795	1.728030
H	0.076275	-0.872006	2.375319
H	1.118128	0.536211	2.691932
C	0.216226	-1.888920	-0.277975
H	-0.153480	-2.293843	0.671077
H	1.304689	-2.021148	-0.331117
H	-0.240274	-2.462745	-1.094259
C	0.343848	0.047278	-1.798353
H	0.009950	1.067702	-2.002857
H	-0.077680	-0.598891	-2.579372
H	1.440158	-0.014309	-1.837415

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	1.332945
O2	H9	1.014275
O2	O3	1.434634
O3	C5	1.434444
C4	C6	1.333797
C4	C10	1.488058
C4	C5	1.522307
C5	C18	1.511681
C5	C14	1.508231
C6	H8	1.093472
C6	H7	1.100594
C10	H12	1.099474
C10	H11	1.098796
C10	H13	1.096657
C14	H16	1.097752
C14	H15	1.096059
C14	H17	1.097263
C18	H21	1.098733
C18	H20	1.097821
C18	H19	1.092966

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209155.4074872907	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20915540748729E6	Eh
Nuclear Repulsion	NaN

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