/CRN_T ts96

Title:	/CRN_T ts96
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335026
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 ts96
O	-2.205986	-0.002434	-1.458878
O	-1.563007	0.466459	-0.302911
O	-2.242590	0.001908	0.717756
C	0.865676	0.723000	0.350375
C	0.175050	-0.447368	-0.235042
C	1.749344	1.412939	-0.360014
H	-3.028344	-0.305693	-1.026866
H	2.000739	1.158405	-1.390980
H	2.269434	2.267100	0.080625
C	0.534463	1.074031	1.760958
H	-0.554330	1.073722	1.911324
H	0.935266	2.061775	2.017948
H	0.962901	0.344442	2.463435
C	-0.209058	-1.509641	0.629889
H	0.295322	-1.545283	1.600139
H	-0.299425	-2.489652	0.150298
H	-1.314011	-1.094991	0.897655
C	0.361925	-0.732349	-1.677519
H	1.379640	-1.127765	-1.815304
H	0.239974	0.161800	-2.299661
H	-0.352982	-1.490406	-2.013227

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	H7	0.977175
O1	O2	1.403404
O2	O3	1.311260
C4	C10	1.490861
C4	C6	1.327230
C4	C5	1.479675
C5	C14	1.422698
C5	C18	1.482186
C6	H9	1.092816
C6	H8	1.091273
C10	H12	1.096506
C10	H13	1.099697
C10	H11	1.099128
C14	H16	1.094804
C14	H17	1.210188
C14	H15	1.094100
C18	H20	1.096100
C18	H19	1.100492
C18	H21	1.094734

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209130.6874440524	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20913068744405E6	Eh
Nuclear Repulsion	NaN

Report data

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