/CRN_T c392

Title:	/CRN_T c392
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334926
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 c392
O	-3.878516	-0.036642	0.499855
O	-3.359273	0.895499	-0.285437
C	-2.218384	0.668417	-0.723859
C	-1.591203	1.634333	-1.630564
H	-2.244992	2.501647	-1.772180
H	-1.390188	1.150426	-2.597058
H	-0.618055	1.935758	-1.220062
C	-1.587839	-0.587815	-0.290706
H	-2.202886	-1.429352	-0.650798
H	-1.666176	-0.642106	0.811470
H	0.687451	-1.175664	1.434422
O	-0.299567	-0.733411	-0.779171
O	0.507435	0.159560	-0.099668
C	1.338200	-0.564334	0.781895
C	2.036826	0.481594	1.600486
H	1.314004	1.107775	2.139544
H	2.641456	1.128361	0.949604
H	2.704058	0.007901	2.331876
C	2.277914	-1.456066	0.021013
H	2.950407	-0.853408	-0.605649
H	1.713637	-2.137620	-0.627433
H	2.885692	-2.054856	0.712420

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	1.324834
O2	C3	1.243145
C3	C4	1.465764
C3	C8	1.470825
C4	H7	1.098356
C4	H6	1.099402
C4	H5	1.095321
C8	H10	1.106289
C8	O12	1.385439
C8	H9	1.102785
H11	C14	1.105888
O12	O13	1.382163
O13	C14	1.411151
C14	C15	1.500712
C14	C19	1.502395
C15	H16	1.097797
C15	H17	1.098878
C15	H18	1.097504
C19	H22	1.098175
C19	H20	1.099158
C19	H21	1.096998

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406464.9164958934	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40646491649589E6	Eh
Nuclear Repulsion	NaN

Report data

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