/CRN_T c570

Title:	/CRN_T c570
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335146
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T c570
O	0.059930	1.738075	-0.803720
C	-0.358277	1.181820	0.171559
C	-1.612839	-0.959010	0.066205
H	-1.977126	-0.726912	-0.943144
H	-2.346459	-0.596484	0.797027
H	-1.553249	-2.050528	0.155820
C	-0.982018	1.922111	1.305955
H	-1.359983	2.886742	0.949273
H	-0.201326	2.112330	2.058019
H	-1.781281	1.351602	1.794203
O	1.317282	-2.099961	-2.335970
O	0.414910	-1.647269	-1.495796
C	0.778535	-0.813378	-0.644295
C	-0.257908	-0.325031	0.298039
H	0.086393	-0.555317	1.322369
C	2.177220	-0.410193	-0.637486
H	2.394501	0.040747	-1.618205
H	2.787078	-1.327509	-0.619694
H	2.414616	0.278165	0.179841

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	C2	1.198118
C2	C14	1.515477
C2	C7	1.491288
C3	C14	1.513775
C3	H6	1.096811
C3	H4	1.097889
C3	H5	1.097144
C7	H9	1.100574
C7	H10	1.096671
C7	H8	1.095716
O11	O12	1.313430
O12	C13	1.246054
C13	C16	1.455653
C13	C14	1.483472
C14	H15	1.104911
C16	H19	1.094631
C16	H17	1.101075
C16	H18	1.101686

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1206329.4174697124	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20632941746971E6	Eh
Nuclear Repulsion	NaN

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