/CRN_T f65

Title:	/CRN_T f65
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335268
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 f65
O	-0.764453	1.710107	-1.163906
O	-1.899831	3.228400	0.339462
O	-1.110290	3.313265	1.212008
C	0.334669	0.133736	0.321224
C	0.161800	-1.017070	-0.336306
C	0.379014	1.443667	-0.417257
H	-1.490637	1.192183	-0.797615
H	1.240290	1.487431	-1.103956
H	0.538389	2.256574	0.322361
C	0.495577	0.269453	1.797811
H	0.374481	-0.671203	2.344467
H	-0.228999	0.997836	2.192626
H	1.495006	0.665332	2.037643
C	0.094788	-2.355082	0.318807
H	0.078824	-2.311891	1.412370
H	0.961110	-2.964566	0.018225
H	-0.800319	-2.901866	-0.013478
C	0.060522	-1.086195	-1.825165
H	0.093100	-0.105109	-2.309783
H	-0.882827	-1.569939	-2.122448
H	0.869787	-1.715062	-2.227089

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	H7	0.964239
O1	C6	1.391399
O2	O3	1.179793
C4	C10	1.491516
C4	C5	1.336631
C4	C6	1.504407
C5	C14	1.491288
C5	C18	1.493900
C6	H9	1.110519
C6	H8	1.102391
C10	H13	1.101407
C10	H11	1.094683
C10	H12	1.100650
C14	H16	1.101060
C14	H15	1.094532
C14	H17	1.100275
C18	H19	1.094735
C18	H20	1.101042
C18	H21	1.100876

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209319.5968464678	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20931959684647E6	Eh
Nuclear Repulsion	NaN

Report data

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