/CRN_T f23

Title:	/CRN_T f23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334830
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 f23
O	-3.851203	-0.562913	0.293552
O	-3.804783	-1.894348	-0.086925
O	-1.152991	-1.970268	0.247565
C	0.595813	-0.414436	0.042925
C	0.928779	0.871101	-0.159766
C	-0.806190	-0.821538	0.085999
H	-4.378203	-0.589914	1.102541
H	-1.590794	-0.048284	-0.023210
H	-2.855026	-2.107543	0.063763
C	1.593974	-1.507692	0.227394
H	2.204531	-1.357549	1.129671
H	2.277503	-1.587810	-0.629279
H	1.063190	-2.461591	0.333129
C	2.357583	1.284277	-0.215435
H	3.024744	0.580630	0.294890
H	2.495837	2.283072	0.221525
H	2.681582	1.349602	-1.266654
C	-0.024757	1.995517	-0.373044
H	-1.070931	1.701071	-0.495137
H	0.274298	2.562511	-1.266922
H	0.037042	2.696106	0.473414

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	H7	0.965879
O1	O2	1.385510
O2	H9	0.984985
O3	C6	1.210767
C4	C10	1.491832
C4	C5	1.343338
C4	C6	1.460547
C5	C14	1.488386
C5	C18	1.489641
C6	H8	1.107002
C10	H11	1.099739
C10	H13	1.096738
C10	H12	1.098871
C14	H15	1.095744
C14	H17	1.101954
C14	H16	1.098927
C18	H20	1.099970
C18	H19	1.093656
C18	H21	1.100515

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209569.9538829897	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20956995388299E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License