/CRN_T f802

Title:	/CRN_T f802
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334806
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 f802
C	-0.532689	-0.591004	0.191249
C	-0.345740	0.705456	-0.073857
C	-1.237827	-0.859783	-1.105434
H	-0.724385	-1.553112	-1.789738
H	-2.289851	-1.171237	-1.016480
C	-0.165605	-1.485250	1.307559
H	-1.033994	-2.063741	1.654232
H	0.228267	-0.919096	2.162847
H	0.603185	-2.207536	0.992238
C	0.327114	1.820239	0.622513
H	1.280446	2.056091	0.125230
H	0.544929	1.563939	1.668651
H	-0.291083	2.728882	0.615143
C	-1.021732	0.633371	-1.411113
H	-0.376836	0.841389	-2.278856
H	-1.942474	1.229081	-1.507545
O	2.585910	-0.273382	-0.349358
H	2.772840	-0.180380	0.589730
H	1.619526	-0.273928	-0.397010

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	C2	1.336428
C1	C3	1.500283
C1	C6	1.476677
C2	C14	1.500139
C2	C10	1.476619
C3	H5	1.100759
C3	H4	1.101181
C3	C14	1.539365
C6	H8	1.098718
C6	H9	1.100983
C6	H7	1.099515
C10	H13	1.099024
C10	H12	1.098880
C10	H11	1.100800
C14	H15	1.100971
C14	H16	1.100880
O17	H18	0.962018
O17	H19	0.967559

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815255.9744837319	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815255.97448373	Eh
Nuclear Repulsion	NaN

Report data

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