/CRN_T ts818

Title:	/CRN_T ts818
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335033
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T ts818
C	0.140502	0.235015	0.194396
C	-1.114222	-0.211276	0.206782
C	1.284840	-0.101242	0.948968
H	-0.666571	-1.658854	1.720843
H	1.596255	0.795680	1.527643
C	0.799198	1.183116	-0.781201
H	0.560898	2.230599	-0.552744
H	0.479963	0.928910	-1.799995
H	1.899464	1.054118	-0.770495
C	-2.151791	0.250920	-0.752621
H	-2.568593	-0.601821	-1.311200
H	-1.764078	0.976235	-1.478710
H	-2.994937	0.722790	-0.224388
C	-1.540767	-1.175279	1.258288
H	-2.190074	-1.956067	0.834572
H	-2.114035	-0.683760	2.060322
O	3.715262	-0.367378	-0.319218
H	3.026607	-0.665821	0.311802
H	3.602081	-0.955887	-1.073045

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.411367
C1	C6	1.511478
C1	C2	1.331789
C2	C10	1.486818
C2	C14	1.488928
C3	H5	1.111897
H4	C14	1.100919
C6	H9	1.107855
C6	H8	1.097485
C6	H7	1.098271
C10	H11	1.101318
C10	H13	1.101175
C10	H12	1.097091
C14	H15	1.100348
C14	H16	1.101583
O17	H18	0.980560
O17	H19	0.963020

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814961.8413624557	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814961.84136246	Eh
Nuclear Repulsion	NaN

Report data

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