/CRN_T ts739

Title:	/CRN_T ts739
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335154
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 ts739
O	-1.553274	0.437937	0.234014
H	-1.832678	-0.230147	0.867264
H	-0.840702	-0.343819	-2.450986
O	-0.272998	-1.079461	-2.188430
O	0.119042	0.702395	-1.217158
C	-0.202792	0.303158	-0.038755
C	0.633590	1.181382	0.962189
H	0.238295	2.197285	0.853884
H	1.697652	1.162425	0.707073
H	0.474611	0.838874	1.990295
C	0.319803	-1.078495	0.193406
H	1.394738	-1.170975	0.003578
H	-0.185142	-1.337337	-1.035561
H	0.009855	-1.583222	1.119186

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	H2	0.961982
O1	C6	1.384330
H3	O4	0.965605
O4	H13	1.184620
O5	C6	1.285147
C6	C11	1.495315
C6	C7	1.572482
C7	H9	1.094382
C7	H8	1.095466
C7	H10	1.095257
C11	H12	1.095478
C11	H13	1.353636
C11	H14	1.099039

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903462.05935956	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903462.05935956	Eh
Nuclear Repulsion	NaN

Report data

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