/CRN_T c235

Title:	/CRN_T c235
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334694
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 c235
O	-0.954496	1.765388	0.979636
O	-1.680326	-0.702949	-1.383561
O	-2.153308	-0.889820	-0.063981
C	-0.448854	0.676144	0.981062
C	0.263644	0.218496	-0.294625
C	1.382457	1.212730	-0.542239
H	1.934764	0.974597	-1.463411
H	2.099938	1.202582	0.290697
H	0.975240	2.230283	-0.617083
C	-0.366192	-0.161388	2.209553
H	-0.853056	-1.124245	2.017133
H	-0.880986	0.362588	3.021692
H	0.680723	-0.340806	2.492122
C	0.785872	-1.199358	-0.243252
H	1.575874	-1.308935	0.511285
H	1.232283	-1.490369	-1.208303
H	-0.028706	-1.888682	0.026540
C	-0.736757	0.367050	-1.411739
H	-0.275478	0.346476	-2.411322
H	-1.321423	1.284801	-1.269766
H	-1.231212	-1.534582	-1.620438

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	C4	1.200886
O2	O3	1.414187
O2	H21	0.974385
O2	C18	1.426889
C4	C10	1.489121
C4	C5	1.531168
C5	C6	1.517088
C5	C14	1.511844
C5	C18	1.506923
C6	H8	1.099393
C6	H7	1.100141
C6	H9	1.098563
C10	H12	1.095050
C10	H11	1.095972
C10	H13	1.099121
C14	H17	1.100678
C14	H16	1.102403
C14	H15	1.097923
C18	H19	1.101076
C18	H20	1.097386

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209469.3288147864	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20946932881479E6	Eh
Nuclear Repulsion	NaN

Report data

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