/CRN_T c248

Title:	/CRN_T c248
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334746
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 c248
O	-2.172652	1.846148	-0.471982
O	-1.175938	2.165595	0.249003
O	-1.479408	-0.701659	0.561489
C	0.573206	0.489031	0.219546
C	-0.326215	-0.702018	-0.156838
C	0.064695	1.798051	-0.332839
H	-0.078529	1.783368	-1.421296
H	1.547127	0.324991	-0.272443
H	0.756592	2.610825	-0.070904
C	0.770707	0.601991	1.713344
H	-0.206906	0.659972	2.210092
H	1.343564	1.504687	1.967628
H	1.314924	-0.256443	2.125858
C	0.339210	-2.012279	0.268044
H	1.305601	-2.105437	-0.246154
H	-0.299709	-2.858138	-0.014208
H	0.501540	-2.047417	1.351487
C	-0.629809	-0.760656	-1.642284
H	-1.302947	0.059957	-1.919443
H	-1.135831	-1.705606	-1.877722
H	0.290779	-0.694965	-2.240379

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.270947
O2	C6	1.418731
O3	C5	1.358619
C4	C6	1.509054
C4	H8	1.103396
C4	C10	1.511026
C4	C5	1.539228
C5	C18	1.517286
C5	C14	1.529739
C6	H9	1.099060
C6	H7	1.097938
C10	H12	1.098948
C10	H13	1.096927
C10	H11	1.098111
C14	H17	1.096099
C14	H15	1.098631
C14	H16	1.096978
C18	H19	1.096967
C18	H20	1.097461
C18	H21	1.099780

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209012.9516946618	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20901295169466E6	Eh
Nuclear Repulsion	NaN

Report data

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