/CRN_T c163

Title:	/CRN_T c163
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334821
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 c163
O	-2.093655	0.876006	-2.103176
O	-1.371115	0.202973	-1.169238
O	-1.507797	-1.157995	-1.500513
C	0.193929	0.236782	1.165852
C	0.840578	-0.034721	-0.167123
C	-0.177802	1.657406	1.431717
H	0.645480	2.343525	1.179507
H	-0.434016	1.806975	2.487586
H	-1.051583	1.957611	0.832747
C	-0.035156	-0.722068	2.049429
H	-2.083611	-0.961470	-2.280630
H	-0.493307	-0.495593	3.015283
H	0.209945	-1.766653	1.850662
C	1.239704	-1.471205	-0.402950
H	1.964716	-1.797921	0.354362
H	1.710187	-1.583012	-1.389367
H	0.371643	-2.140553	-0.370422
C	0.019655	0.562505	-1.278631
H	-0.035733	1.654408	-1.228547
H	0.324701	0.258566	-2.289086
H	1.763237	0.574435	-0.187462

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	O2	1.359146
O2	C18	1.440650
O2	O3	1.407359
O3	H11	0.989327
C4	C5	1.506217
C4	C10	1.323852
C4	C6	1.492327
C5	C18	1.505339
C5	H21	1.105796
C5	C14	1.509438
C6	H8	1.096757
C6	H9	1.101081
C6	H7	1.100983
C10	H12	1.092734
C10	H13	1.091210
C14	H17	1.096638
C14	H16	1.098578
C14	H15	1.098138
C18	H20	1.098385
C18	H19	1.094454

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209166.9110681356	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20916691106814E6	Eh
Nuclear Repulsion	NaN

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