octhilinone_CONF199_gas

Title:	octhilinone_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380405
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF199_gas
S	-1.455459	0.524607	-1.670958
O	-1.667214	0.161099	2.065278
N	-1.578974	-0.263424	-0.178814
C	1.420959	-1.499095	-0.509019
C	0.491747	-2.707546	-0.402456
C	1.972592	-1.015363	0.827432
C	-0.752609	-2.551450	0.469946
C	2.993775	0.111122	0.693046
C	-1.874140	-1.683883	-0.087621
C	2.412909	1.419181	0.167853
C	3.445821	2.534199	0.094886
C	-1.547640	0.564277	0.926977
C	-1.358035	1.936815	0.458594
C	-1.302615	2.039331	-0.875730
H	0.918855	-0.680575	-1.026813
H	2.261556	-1.779441	-1.152817
H	1.070347	-3.545871	-0.002102
H	0.187978	-3.015512	-1.408898
H	2.440056	-1.860579	1.343676
H	1.159071	-0.679633	1.477379
H	-0.492741	-2.201618	1.469554
H	-1.192542	-3.543023	0.613271
H	3.812767	-0.212740	0.040843
H	3.446643	0.297765	1.671775
H	-2.757608	-1.793653	0.544905
H	-2.155745	-2.031529	-1.084296
H	1.977591	1.267309	-0.823642
H	1.583711	1.726259	0.812337
H	3.876010	2.741522	1.076115
H	4.267777	2.269722	-0.572611
H	3.009174	3.462611	-0.274668
H	-1.285078	2.765108	1.145813
H	-1.169018	2.934227	-1.464407

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N3	1.691964
S1	C14	1.717596
O2	C12	1.213499
N3	C12	1.381609
N3	C9	1.453665
C4	H15	1.090960
C4	H16	1.095296
C4	C6	1.524597
C4	C5	1.528118
C5	C7	1.527702
C5	H18	1.095465
C5	H17	1.094463
C6	C8	1.526382
C6	H19	1.095181
C6	H20	1.094058
C7	H22	1.094212
C7	H21	1.090472
C7	C9	1.523609
C8	H24	1.094457
C8	H23	1.095903
C8	C10	1.524550
C9	H26	1.092483
C9	H25	1.092087
C10	C11	1.521676
C10	H28	1.094178
C10	H27	1.093448
C11	H29	1.091263
C11	H31	1.090495
C11	H30	1.091381
C12	C13	1.462598
C13	H32	1.078732
C13	C14	1.339403
C14	H33	1.079457

Total SCF energy

	Value	Units
Total Energy	-958.84166079	Eh
Nuclear Repulsion	1077.47106821	Eh
Electronic Energy	-2036.31272901	Eh
One Electron Energy	-3449.31247717	Eh
Two Electron Energy	1412.99974816	Eh
Potential Energy	-1914.37522662	Eh
Kinetic Energy	955.53356583	Eh
Virial Ratio	2.00346204
Dispersion correction	-0.016698135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.95811	-19.89044	0.06767
y	-3.78413	3.93566	0.15153
z	2.26930	-3.56463	-1.29533
μ [Debye]			3.31938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84166079	Eh
Final Single Point Energy	-958.85835893
Nuclear Repulsion	1077.47106821	Eh
Dispersion correction	-0.016698135	Eh

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