/CRN_T c754

Title:	/CRN_T c754
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334711
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C4H8O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

15
/CRN_T c754
O	0.298876	-0.106586	-1.149291
C	1.608485	0.333810	-1.090244
H	2.312696	-0.518601	-1.135865
H	1.825891	1.068725	-1.878750
O	1.705258	0.983693	0.130220
O	0.991138	0.110183	0.931547
C	-0.177703	-0.099685	0.172987
C	-0.718222	-1.441726	0.553740
H	0.047474	-2.206747	0.379332
H	-1.600110	-1.669664	-0.057171
H	-1.005709	-1.450690	1.612422
C	-1.145485	1.035371	0.352635
H	-1.975773	0.935794	-0.357461
H	-0.625042	1.981500	0.159980
H	-1.541773	1.044624	1.375919

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	C7	1.405558
O1	C2	1.382936
C2	O5	1.386090
C2	H4	1.099594
C2	H3	1.106616
O5	O6	1.383875
O6	C7	1.409130
C7	C8	1.496065
C7	C12	1.502406
C8	H11	1.097059
C8	H10	1.096766
C8	H9	1.096341
C12	H13	1.097055
C12	H15	1.097379
C12	H14	1.096876

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1003558.0691974737	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.00355806919747E6	Eh
Nuclear Repulsion	NaN

Report data

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