/CRN_T f790

Title:	/CRN_T f790
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334665
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 f790
C	-0.215592	-0.640811	-0.117173
C	-0.357957	0.719746	-0.294486
C	0.878275	-1.282082	0.630182
H	0.435218	-1.873699	1.447368
H	1.367420	-2.014997	-0.030521
C	-1.215925	-1.558067	-0.709943
H	-2.229527	-1.284188	-0.381594
H	-1.025264	-2.608819	-0.462531
H	-1.214741	-1.443193	-1.805096
C	-1.529290	1.229681	-1.085455
H	-2.492973	0.957975	-0.627335
H	-1.541877	0.834000	-2.112664
H	-1.494730	2.323587	-1.155017
C	0.613599	1.547004	0.282187
H	0.353822	2.604503	0.069312
H	2.237148	1.196262	1.130854
O	3.032969	0.872018	1.638117
H	1.625803	-0.584295	1.028468
H	2.773623	1.005374	2.555327

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	1.471840
C1	C2	1.379428
C1	C6	1.481013
C2	C10	1.502560
C2	C14	1.400296
C3	H18	1.097422
C3	H5	1.101343
C3	H4	1.101863
C6	H8	1.096196
C6	H9	1.101162
C6	H7	1.100097
C10	H11	1.101083
C10	H13	1.096660
C10	H12	1.100854
C14	H15	1.109552
H16	O17	0.997887
O17	H19	0.962455

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815025.2998010688	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815025.29980107	Eh
Nuclear Repulsion	NaN

Report data

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