/CRN_T f821

Title:	/CRN_T f821
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335049
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T f821
C	-0.850439	0.223095	0.169605
C	-0.453523	-0.221327	-0.976236
C	0.998775	-1.559659	0.740794
H	0.935261	-1.736898	1.825783
H	1.381590	-2.484791	0.285356
C	-1.445567	1.266950	1.013302
H	-2.214794	0.842875	1.672816
H	-1.897132	2.060818	0.404567
H	-0.669556	1.726864	1.641703
C	-0.256288	-0.080154	-2.421750
H	-0.539923	0.919532	-2.774570
H	-0.858466	-0.825994	-2.960673
H	0.793987	-0.261110	-2.691302
C	-0.334843	-1.174786	0.159262
H	-1.078967	-1.988866	0.225200
H	1.748906	-0.775301	0.564258
O	1.758162	1.709875	1.055192
H	1.786530	1.006157	1.711176
H	1.196288	1.352721	0.355519

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C14	1.489972
C1	C2	1.291513
C1	C6	1.468209
C2	C14	1.487456
C2	C10	1.465723
C3	C14	1.504939
C3	H4	1.101204
C3	H16	1.099581
C3	H5	1.099927
C6	H7	1.098411
C6	H9	1.099365
C6	H8	1.097586
C10	H13	1.099309
C10	H12	1.099697
C10	H11	1.097407
C14	H15	1.104896
O17	H18	0.962465
O17	H19	0.965818

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815157.9706774503	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815157.97067745	Eh
Nuclear Repulsion	NaN

Report data

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