/CRN_T f800

Title:	/CRN_T f800
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334787
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 f800
C	-0.639318	-0.423795	-0.041278
C	-0.429540	1.018837	0.011232
C	0.245423	-1.248158	-0.931541
H	0.467496	-0.717858	-1.868908
H	-0.245329	-2.198469	-1.188603
C	-1.082101	-1.108948	1.217696
H	-1.714104	-0.449643	1.827731
H	-0.213044	-1.401016	1.824553
H	-1.655020	-2.018317	0.982968
C	0.258625	2.043108	0.464497
H	2.093213	0.680589	-0.199155
H	1.145031	1.895447	1.089456
H	-0.042273	3.069665	0.237773
C	-1.600292	0.537229	-0.707676
H	-2.581202	0.691024	-0.247205
H	-1.601486	0.575963	-1.801543
O	2.846099	0.234002	0.209481
H	3.546982	0.278973	-0.448259
H	1.200840	-1.458633	-0.431221

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	1.458750
C1	C14	1.513647
C1	C6	1.500169
C1	C3	1.501636
C2	C14	1.455829
C2	C10	1.314592
C3	H19	1.098836
C3	H4	1.099633
C3	H5	1.100005
C6	H8	1.099472
C6	H7	1.098296
C6	H9	1.100130
C10	H12	1.094574
C10	H13	1.093510
H11	O17	0.966055
C14	H15	1.094473
C14	H16	1.094553
O17	H18	0.962227

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815197.3459806838	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815197.34598068	Eh
Nuclear Repulsion	NaN

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