/CRN_T f4

Title:	/CRN_T f4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335260
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 f4
O	-1.904888	1.968253	-0.470743
O	-2.108145	0.937956	0.137122
O	-2.195310	1.001860	1.346686
C	0.708066	0.286740	0.161863
C	0.072787	-0.793828	-0.306404
C	1.160979	1.396280	-0.719886
H	1.173363	1.125309	-1.781402
H	2.167020	1.739884	-0.439558
H	0.484041	2.261711	-0.607216
C	0.885793	0.521791	1.621515
H	0.942598	-0.407252	2.201190
H	0.030083	1.099176	2.017584
H	1.790650	1.110103	1.825574
C	-0.450269	-1.840188	0.628792
H	0.344642	-2.258035	1.264447
H	-0.909930	-2.675286	0.085717
H	-1.212386	-1.421607	1.305621
C	-0.190435	-0.977079	-1.770517
H	-0.803382	-0.157814	-2.176931
H	-0.724795	-1.914928	-1.965922
H	0.739518	-1.003046	-2.357533

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	1.213394
O2	O3	1.214384
C4	C5	1.338089
C4	C10	1.489100
C4	C6	1.487848
C5	C18	1.498831
C5	C14	1.497682
C6	H9	1.104495
C6	H7	1.095626
C6	H8	1.099438
C10	H13	1.098416
C10	H11	1.096527
C10	H12	1.105660
C14	H16	1.097090
C14	H17	1.101875
C14	H15	1.100243
C18	H19	1.100942
C18	H20	1.096943
C18	H21	1.100033

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209117.1684977985	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091171684978E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License