/CRN_T c263

Title:	/CRN_T c263
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334918
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 c263
O	-1.529373	-0.204324	-0.687366
O	-2.185620	-0.551771	0.540247
O	-2.060911	-1.824561	0.916476
C	0.284991	0.510678	0.676593
C	-0.101512	-0.273297	-0.569695
C	0.779758	1.905484	0.521650
H	1.699691	1.936750	-0.078616
H	0.990950	2.357928	1.498189
H	0.037314	2.530508	0.004878
C	0.095060	-0.029899	1.881246
H	-0.298003	-1.051976	1.993648
H	-1.610057	-0.016231	1.181032
H	0.318644	0.541374	2.786888
C	0.400344	-1.698970	-0.553087
H	0.019157	-2.247729	0.311767
H	1.499153	-1.700485	-0.555929
H	0.038898	-2.215026	-1.452219
C	0.325925	0.392909	-1.853686
H	1.420912	0.404114	-1.931030
H	-0.053722	1.418150	-1.932464
H	-0.071599	-0.183626	-2.698520

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	1.434717
O1	C5	1.434361
O2	O3	1.333077
O2	H12	1.014239
C4	C6	1.488048
C4	C10	1.333974
C4	C5	1.522246
C5	C18	1.508365
C5	C14	1.511515
C6	H8	1.096784
C6	H7	1.098897
C6	H9	1.099514
C10	H13	1.093860
C10	H11	1.100806
C14	H17	1.097905
C14	H16	1.098815
C14	H15	1.092892
C18	H19	1.097772
C18	H20	1.096111
C18	H21	1.097344

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209155.4271004794	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20915542710048E6	Eh
Nuclear Repulsion	NaN

Report data

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