/CRN_T f168

Title:	/CRN_T f168
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334763
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 f168
O	-2.477189	-0.460284	-0.621968
O	-2.226789	0.237344	-1.588939
O	-2.939510	1.194870	-1.771749
C	1.074087	-1.376082	0.464026
C	-0.189034	1.609221	-0.322244
C	-0.035912	-2.208438	0.853347
H	-0.798634	-1.643470	0.263080
H	-0.357980	-2.117512	1.898710
H	-0.060656	-3.251702	0.488166
C	1.807736	-1.880007	-0.685874
H	2.278576	-1.101537	-1.301688
H	1.316343	-2.652827	-1.305509
H	2.643706	-2.374314	-0.148267
C	1.151393	1.830374	0.098426
H	1.193425	0.760514	0.510566
H	1.364558	2.534389	0.923978
H	1.922356	1.827655	-0.683319
C	-1.203592	2.110596	0.595347
H	-2.159634	1.560794	0.566840
H	-1.413025	3.094320	0.130006
H	-0.890226	2.306099	1.637064

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	1.218366
O2	O3	1.207580
C4	C6	1.441002
C4	C10	1.454116
C5	C18	1.456942
C5	C14	1.422187
C6	H9	1.105607
C6	H8	1.097625
C6	H7	1.117743
C10	H11	1.098605
C10	H13	1.110049
C10	H12	1.105741
C14	H15	1.147269
C14	H17	1.097960
C14	H16	1.105719
C18	H19	1.103227
C18	H21	1.105258
C18	H20	1.108205

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208458.13775255	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20845813775255E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License