/CRN_T f446

Title:	/CRN_T f446
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335211
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T f446
O	0.253006	0.478869	-1.203145
O	-0.552147	-0.657864	1.532777
C	-1.467496	-0.763001	0.755862
C	-2.448671	0.344255	0.563540
H	-2.390825	1.042565	1.406348
H	-3.474593	-0.024310	0.436848
H	-2.161610	0.873528	-0.357537
C	-1.621426	-1.968406	-0.108033
H	-2.651908	-2.347082	-0.096790
H	-0.923622	-2.749834	0.213005
H	-1.381076	-1.671573	-1.139411
O	0.920466	0.701033	-2.415500
O	1.989913	1.299057	-1.736185
C	1.479538	0.745932	-0.533536
C	1.329538	1.745651	0.556385
H	0.831110	2.639709	0.164040
H	2.314360	2.018733	0.956973
H	0.728994	1.294794	1.358398
C	2.179772	-0.519192	-0.156888
H	3.196636	-0.295975	0.190531
H	2.233484	-1.175279	-1.034680
H	1.616558	-1.011609	0.646998

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	C14	1.422701
O1	O12	1.401665
O2	C3	1.205203
C3	C8	1.490976
C3	C4	1.491881
C4	H6	1.097455
C4	H5	1.096042
C4	H7	1.100416
C8	H9	1.097914
C8	H11	1.099827
C8	H10	1.095731
O12	O13	1.401006
O13	C14	1.418730
C14	C15	1.486562
C14	C19	1.494233
C15	H18	1.098704
C15	H17	1.097688
C15	H16	1.096222
C19	H20	1.097515
C19	H22	1.098143
C19	H21	1.097202

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406562.6713014173	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40656267130142E6	Eh
Nuclear Repulsion	NaN

Report data

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