/CRN_T f179

Title:	/CRN_T f179
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334968
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f179
O	-1.079607	-0.254300	-2.651974
O	-3.755803	1.150613	-2.876601
O	-4.001335	0.093408	-2.430692
C	-1.235950	-0.202407	-1.460689
C	1.527490	-0.025568	1.285215
C	-1.351153	1.095245	-0.731804
H	-0.580924	1.124169	0.054897
H	-2.330997	1.154363	-0.237116
H	-1.240186	1.929376	-1.433358
C	-1.311553	-1.429743	-0.615050
H	-0.540844	-1.364104	0.169383
H	-1.172490	-2.320436	-1.238172
H	-2.289623	-1.474912	-0.115598
C	2.610919	0.110215	0.331896
H	2.328096	0.552005	-0.633164
H	2.736663	-0.974193	0.117299
H	3.584698	0.485109	0.699512
C	1.969482	-0.004934	2.666309
H	1.769854	1.072206	2.857038
H	3.042948	-0.175389	2.871256
H	1.320314	-0.540722	3.371413

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.202621
O2	O3	1.173372
C4	C10	1.492372
C4	C6	1.492798
C5	C18	1.450242
C5	C14	1.449508
C6	H7	1.101357
C6	H8	1.099230
C6	H9	1.095566
C10	H12	1.095879
C10	H13	1.099142
C10	H11	1.101652
C14	H17	1.106315
C14	H15	1.098412
C14	H16	1.112566
C18	H19	1.111963
C18	H20	1.106068
C18	H21	1.098025

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209038.666943806	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20903866694381E6	Eh
Nuclear Repulsion	NaN

Report data

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