/CRN_T c701

Title:	/CRN_T c701
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335043
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 c701
O	-1.745002	2.030755	-2.053663
O	-1.146736	1.630005	-0.831767
C	-1.030158	0.196788	-0.689313
C	-0.497726	-0.045905	0.707600
H	-0.218900	1.944834	-0.884303
H	-0.909004	-0.977399	1.115278
H	-0.777866	0.779105	1.375038
C	-2.310781	-0.426399	-1.099674
H	-2.197522	-1.516582	-1.104172
H	-2.551511	-0.031056	-2.093475
H	-3.104177	-0.135960	-0.400903
O	-0.001827	-0.212679	-1.515081
O	1.108724	0.329329	-0.883709
C	1.006228	-0.142397	0.461027
C	1.836503	0.798517	1.286155
H	1.454150	1.826190	1.218646
H	2.877880	0.791272	0.937485
H	1.823865	0.492246	2.340203
C	1.502436	-1.562862	0.521022
H	2.567422	-1.605356	0.257664
H	0.943374	-2.182387	-0.192654
H	1.370628	-1.980060	1.528596

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	1.418292
O2	C3	1.444989
O2	H5	0.981202
C3	O12	1.380950
C3	C8	1.482145
C3	C4	1.514513
C4	H6	1.096828
C4	H7	1.097540
C4	C14	1.527083
C8	H10	1.096306
C8	H11	1.096409
C8	H9	1.096060
O12	O13	1.387706
O13	C14	1.428756
C14	C19	1.505837
C14	C15	1.501836
C15	H18	1.097715
C15	H17	1.098222
C15	H16	1.098573
C19	H22	1.098469
C19	H20	1.097888
C19	H21	1.098041

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406503.4526778958	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4065034526779E6	Eh
Nuclear Repulsion	NaN

Report data

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