/CRN_T ts580

Title:	/CRN_T ts580
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335250
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 ts580
O	0.055769	0.713763	0.841212
O	-0.948644	1.024005	-0.061835
C	-1.627006	-0.129235	-0.246255
C	-1.570756	-0.689666	-1.495688
H	-0.894211	-0.224314	-2.215390
H	-2.522816	0.193842	-1.330592
H	-2.127567	-1.605012	-1.699485
C	-2.313397	-0.713328	0.916046
H	-2.744837	0.068265	1.551804
H	-1.521258	-1.234334	1.469834
H	-3.070309	-1.445106	0.613757
O	0.241248	-1.488452	-0.659618
O	0.955481	-0.345502	-1.004910
C	1.259837	0.387689	0.100822
C	1.887007	1.660441	-0.386365
H	1.164916	2.206721	-1.006368
H	2.768143	1.426119	-0.995977
H	2.185304	2.288953	0.461784
C	2.061923	-0.376884	1.112989
H	3.104916	-0.439870	0.778361
H	1.629936	-1.384052	1.158118
H	2.026319	0.105958	2.097756

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	1.385853
O1	C14	1.450614
O2	C3	1.350610
C3	H6	1.443136
C3	C4	1.370521
C3	C8	1.470796
C4	H5	1.091896
C4	H7	1.090610
C4	H6	1.309298
C8	H11	1.095351
C8	H10	1.098003
C8	H9	1.096000
O12	O13	1.391291
O13	C14	1.361193
C14	C15	1.500197
C14	C19	1.500798
C15	H18	1.096980
C15	H17	1.096783
C15	H16	1.097379
C19	H22	1.097347
C19	H21	1.096830
C19	H20	1.097169

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406238.6758951235	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40623867589512E6	Eh
Nuclear Repulsion	NaN

Report data

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