/CRN_T c286

Title:	/CRN_T c286
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335189
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

17
/CRN_T c286
O	-1.553535	1.285380	-1.125739
C	-0.714536	0.454937	-0.900774
C	0.219097	0.637989	0.251814
C	0.410675	-0.284567	1.188367
H	1.094976	-0.018277	2.003269
C	-0.498187	-0.695984	-1.829742
H	-0.121652	-1.595529	-1.331421
H	0.268118	-0.381298	-2.554860
H	-1.423233	-0.902132	-2.381080
C	-0.234248	-1.617494	1.311199
H	-1.066090	-1.762270	0.611737
H	-0.637206	-1.743898	2.326195
H	0.493798	-2.429802	1.161258
C	0.829936	1.994427	0.312484
H	0.029494	2.747542	0.307942
H	1.462399	2.191056	-0.566196
H	1.440193	2.119919	1.215547

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	C2	1.201734
C2	C6	1.494793
C2	C3	1.494537
C3	C14	1.488868
C3	C4	1.328512
C4	H5	1.096925
C4	C10	1.485836
C6	H9	1.096440
C6	H7	1.095118
C6	H8	1.100930
C10	H12	1.099350
C10	H11	1.096434
C10	H13	1.101080
C14	H15	1.099050
C14	H17	1.097125
C14	H16	1.100342

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-812141.6669427651	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-812141.66694277	Eh
Nuclear Repulsion	NaN

Report data

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