/CRN_T ts674

Title:	/CRN_T ts674
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334760
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 ts674
O	-0.259580	1.676488	-1.496357
O	-0.717696	0.414866	-1.276146
C	-1.503514	0.266022	-0.277476
C	-1.853767	-1.044151	0.083091
H	-1.790266	-1.777144	-0.728392
H	-2.754248	-1.131933	0.696284
H	-0.900522	-1.473201	0.877090
C	-1.908083	1.466418	0.465324
H	-2.245380	2.219788	-0.259969
H	-1.033941	1.918197	0.954514
H	-2.679106	1.232873	1.206052
O	2.760897	-1.946914	-0.640438
O	3.282249	-0.673873	-0.414220
C	2.085904	-0.166569	-0.217401
C	1.770110	1.170811	0.095117
H	2.656209	1.808973	0.175627
H	1.160619	1.202458	1.010735
H	0.957670	1.544657	-0.742118
C	1.462054	-1.419835	-0.391880
H	0.813008	-1.784023	0.661069
H	0.732157	-1.575551	-1.194646
H	-0.034775	-1.928356	1.414140

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	1.360166
O2	C3	1.279456
C3	C4	1.403295
C3	C8	1.468461
C4	H7	1.312705
C4	H6	1.092967
C4	H5	1.095362
C8	H10	1.098879
C8	H11	1.094394
C8	H9	1.098811
O12	O13	1.394136
O12	C19	1.423582
O13	C14	1.314281
C14	C15	1.409248
C14	C19	1.410783
C15	H16	1.094945
C15	H18	1.225063
C15	H17	1.100380
C19	H20	1.289417
C19	H21	1.096097

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405934.9559548686	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40593495595487E6	Eh
Nuclear Repulsion	NaN

Report data

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