/CRN_E ts1710

Title:	/CRN_E ts1710
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335695
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_E ts1710
O	-0.157187	0.894802	0.618288
O	-0.347588	-0.123438	1.573740
C	-1.559282	-0.544031	0.949747
C	-2.709787	-0.589980	1.898536
H	-2.839806	0.383558	2.389894
H	-2.541794	-1.351770	2.671748
H	-3.634374	-0.847514	1.363418
C	-1.421691	0.630670	0.014475
H	-1.315321	0.399305	-1.058718
H	-2.135399	1.449896	0.198462
H	-1.413979	-1.516144	0.447896
O	-0.025629	-0.389787	-2.545130
O	0.860524	0.531162	-2.153116
C	1.657152	0.256021	-1.237242
C	2.569744	1.332582	-0.827275
H	2.491368	2.183016	-1.513935
H	3.604906	0.968199	-0.786345
H	2.274302	1.651514	0.182819
C	1.658778	-1.076094	-0.635844
H	2.400491	-1.697162	-1.162503
H	0.674089	-1.521799	-0.818076
H	1.910482	-1.023006	0.429162

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	1.409239
O1	C8	1.425948
O2	C3	1.426348
C3	H11	1.103617
C3	C4	1.491970
C3	C8	1.507842
C4	H7	1.098879
C4	H6	1.098363
C4	H5	1.098232
C8	H10	1.101981
C8	H9	1.102990
O12	O13	1.336821
O13	C14	1.244646
C14	C19	1.461579
C14	C15	1.469654
C15	H17	1.098185
C15	H16	1.095847
C15	H18	1.099679
C19	H21	1.096117
C19	H22	1.095632
C19	H20	1.101468

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-796858.9266099583	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-796858.92660996	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License