/CRN_T f660

Title:	/CRN_T f660
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335100
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H8O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

14
/CRN_T f660
O	-0.853652	1.599143	0.589588
H	-0.191746	-0.499303	0.850938
H	-1.008102	1.341886	-0.327513
O	-0.188560	-1.284314	-2.198474
O	-0.323863	-0.594345	-1.093339
C	-0.046209	-1.156384	-0.014780
C	-0.013505	2.704809	0.619441
H	-0.461282	3.590035	0.135842
H	0.964663	2.514056	0.143702
H	0.172731	2.964884	1.670028
C	0.406129	-2.534456	-0.042668
H	1.280304	-2.588868	-0.712984
H	-0.357176	-3.127155	-0.574412
H	0.620268	-2.929986	0.954632

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	H3	0.964941
O1	C7	1.388970
H2	C6	1.096543
O4	O5	1.309843
O5	C6	1.247505
C6	C11	1.450679
C7	H9	1.104322
C7	H10	1.098206
C7	H8	1.103629
C11	H14	1.094033
C11	H12	1.102935
C11	H13	1.103031

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903517.4738275314	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903517.47382753	Eh
Nuclear Repulsion	NaN

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