/CRN_T f803

Title:	/CRN_T f803
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335056
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 f803
C	-0.063079	-0.730633	-0.019928
C	-0.298381	0.752392	-0.061000
C	-1.137483	-0.852353	-1.106277
H	-0.951306	-1.555204	-1.929158
H	-2.120049	-1.072176	-0.663963
C	-0.204809	-1.473694	1.275648
H	-1.168688	-1.252558	1.756880
H	0.592952	-1.200622	1.981238
H	-0.143974	-2.559436	1.114462
C	-0.126006	1.727797	0.813439
H	2.032386	1.158507	-0.158116
H	0.318198	1.533809	1.794324
H	-0.447936	2.750292	0.598194
C	-0.977143	0.643459	-1.392742
H	-0.272063	0.828985	-2.216898
H	-1.879633	1.248821	-1.553877
O	2.831356	0.638077	-0.320791
H	3.083871	0.319688	0.551560
H	0.931788	-0.905151	-0.462994

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	C6	1.500248
C1	H19	1.102962
C1	C3	1.532747
C1	C2	1.502138
C2	C14	1.498706
C2	C10	1.321276
C3	C14	1.531412
C3	H5	1.099727
C3	H4	1.098087
C6	H9	1.099326
C6	H8	1.099477
C6	H7	1.099794
C10	H12	1.094113
C10	H13	1.093373
H11	O17	0.967297
C14	H15	1.100360
C14	H16	1.098597
O17	H18	0.962357

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815244.3162154426	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815244.31621544	Eh
Nuclear Repulsion	NaN

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