/CRN_T f160

Title:	/CRN_T f160
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334906
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 f160
O	-1.160154	1.715678	1.832860
O	-1.953583	1.818118	0.721303
O	-1.986588	0.600493	0.115498
C	0.929127	-0.403374	-1.295946
C	0.269610	-1.196611	-0.493054
C	0.102228	2.210153	1.509739
H	0.589539	1.609033	0.723081
H	0.695488	2.134166	2.429510
H	0.049497	3.264180	1.196448
C	1.606325	0.362508	-2.099463
H	-1.188172	0.570994	-0.445435
H	2.507655	-0.006899	-2.598937
H	1.299285	1.392094	-2.308495
C	-0.835301	-2.070896	-0.991322
H	-0.995059	-1.958419	-2.070550
H	-1.771573	-1.828325	-0.466284
H	-0.603184	-3.125395	-0.781183
C	0.563541	-1.255883	0.970581
H	-0.279271	-0.823151	1.532211
H	1.478039	-0.707640	1.228015
H	0.682549	-2.300823	1.291425

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	C6	1.393744
O1	O2	1.369518
O2	O3	1.360404
O3	H11	0.976209
C4	C5	1.307219
C4	C10	1.300313
C5	C18	1.494034
C5	C14	1.494481
C6	H7	1.103471
C6	H8	1.097137
C6	H9	1.100865
C10	H12	1.094683
C10	H13	1.094539
C14	H17	1.100003
C14	H15	1.096771
C14	H16	1.100505
C18	H20	1.096882
C18	H21	1.099547
C18	H19	1.101370

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209193.36982242	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20919336982242E6	Eh
Nuclear Repulsion	NaN

Report data

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