/CRN_T c56

Title:	/CRN_T c56
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334744
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 c56
O	0.656392	2.781990	-0.327440
O	-1.155730	0.413888	-0.049992
O	-1.953282	0.408710	1.051226
C	0.320463	0.489438	0.163478
C	-0.275658	-0.776033	-0.287031
C	0.884909	1.498437	-0.787966
H	-0.294310	2.894939	-0.200820
H	0.474046	1.347200	-1.798616
H	1.974045	1.351495	-0.850122
C	0.686666	0.664488	1.585642
H	1.344574	-0.135898	1.944932
H	-0.279522	0.628813	2.124216
H	1.155361	1.643609	1.735149
C	-0.510182	-1.837475	0.718461
H	-1.330366	-1.427182	1.343815
H	0.366679	-2.021044	1.350222
H	-0.823522	-2.774686	0.244605
C	-0.302890	-1.191335	-1.717254
H	-0.296900	-0.346884	-2.413168
H	-1.208500	-1.784367	-1.901600
H	0.567727	-1.828104	-1.927738

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	1.382683
O1	H7	0.965724
O2	C5	1.498875
O2	O3	1.359704
O2	C4	1.493460
C4	C5	1.469604
C4	C10	1.478951
C4	C6	1.497306
C5	C18	1.489548
C5	C14	1.480768
C6	H8	1.101405
C6	H9	1.100760
C10	H11	1.096608
C10	H13	1.095767
C10	H12	1.106731
C14	H17	1.095941
C14	H15	1.110004
C14	H16	1.096223
C18	H19	1.094272
C18	H20	1.098089
C18	H21	1.098978

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209378.4252830592	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20937842528306E6	Eh
Nuclear Repulsion	NaN

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