/CRN_T c369

Title:	/CRN_T c369
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335040
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_T c369
O	0.520054	0.463195	1.048208
O	-0.564945	1.038593	0.430843
C	-1.378425	-0.020359	-0.021333
C	-2.169212	0.551120	-1.157142
H	-2.706956	1.449272	-0.828275
H	-2.891123	-0.190179	-1.520687
H	-1.480496	0.819592	-1.967495
C	-2.186347	-0.615581	1.089942
H	-2.940415	0.104034	1.431037
H	-1.515082	-0.864243	1.920980
H	-2.687363	-1.528859	0.745114
O	-0.520284	-1.054426	-0.447871
O	0.565723	-0.446617	-1.031469
C	1.378704	0.020509	0.021343
C	2.170808	1.147075	-0.566404
H	1.482641	1.953566	-0.847634
H	2.709129	0.804560	-1.459116
H	2.892270	1.521400	0.169956
C	2.184835	-1.082763	0.633684
H	2.939906	-1.434953	-0.079544
H	1.512145	-1.909439	0.892892
H	2.684430	-0.725497	1.542968

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	C14	1.409859
O1	O2	1.374571
O2	C3	1.409820
C3	C4	1.497329
C3	O12	1.409835
C3	C8	1.497317
C4	H5	1.097269
C4	H7	1.096850
C4	H6	1.096743
C8	H11	1.097269
C8	H10	1.096839
C8	H9	1.096727
O12	O13	1.374565
O13	C14	1.409808
C14	C15	1.497339
C14	C19	1.497336
C15	H18	1.096747
C15	H17	1.097287
C15	H16	1.096856
C19	H22	1.097284
C19	H21	1.096856
C19	H20	1.096751

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406649.1219125958	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4066491219126E6	Eh
Nuclear Repulsion	NaN

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