/CRN_T c566

Title:	/CRN_T c566
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335035
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C5H8O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

17
/CRN_T c566
O	-0.299073	1.249138	-0.929929
O	-1.453761	0.646484	-0.467330
C	-1.083858	-0.242241	0.461022
C	-2.207399	-0.895580	1.152910
H	-2.822862	-1.445636	0.428461
H	-2.847029	-0.141631	1.630260
H	-1.837964	-1.591534	1.913141
O	0.381072	-1.082057	-2.070299
O	1.341616	-0.233815	-1.575632
C	0.812297	0.502073	-0.508839
C	1.911579	1.446484	-0.129457
H	2.147248	2.090961	-0.985537
H	2.810026	0.881346	0.145601
H	1.587781	2.062675	0.716084
C	0.232347	-0.356780	0.555877
H	0.530710	-1.897887	-1.569921
H	0.797268	-0.992001	1.233589

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	1.382206
O1	C10	1.403768
O2	C3	1.337347
C3	C4	1.472381
C3	C15	1.324580
C4	H7	1.094890
C4	H5	1.098263
C4	H6	1.097920
O8	O9	1.373628
O8	H16	0.968683
O9	C10	1.399913
C10	C11	1.498087
C10	C15	1.485796
C11	H13	1.096469
C11	H14	1.095206
C11	H12	1.097161
C15	H17	1.087169

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1300406.4994842408	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.30040649948424E6	Eh
Nuclear Repulsion	NaN

Report data

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