/CRN_T c444

Title:	/CRN_T c444
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334730
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H6O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

12
/CRN_T c444
O	-1.335298	-0.177948	-0.938707
O	-0.657694	0.041726	-2.147081
O	0.408994	0.637435	-1.457818
C	-0.118225	0.083638	-0.267409
C	-0.265436	1.086334	0.823094
H	-0.766952	1.977795	0.429790
H	0.721681	1.361841	1.216016
H	-0.860247	0.661632	1.642309
C	0.587147	-1.182066	0.108037
H	1.605415	-0.958253	0.450644
H	0.636018	-1.836355	-0.770816
H	0.044596	-1.695778	0.911941

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	C4	1.414331
O1	O2	1.402701
O2	O3	1.402774
O3	C4	1.414823
C4	C5	1.488713
C4	C9	1.496835
C5	H8	1.097854
C5	H6	1.095860
C5	H7	1.097585
C9	H12	1.097507
C9	H10	1.097425
C9	H11	1.096752

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-900248.6693701798	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-900248.66937018	Eh
Nuclear Repulsion	NaN

Report data

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