octhilinone_CONF13_octanol

Title:	octhilinone_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380259
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_CONF13_octanol
S	-1.235851	0.766353	-1.566571
O	-1.860861	-0.100473	2.044473
N	-1.533342	-0.222899	-0.222449
C	1.140834	-1.789404	0.942307
C	0.461033	-2.873555	0.111263
C	1.909849	-0.747768	0.138993
C	-0.554554	-2.422105	-0.936586
C	2.562995	0.304632	1.027375
C	-1.762599	-1.645560	-0.417404
C	3.396147	1.337637	0.273973
C	2.589716	2.226390	-0.662777
C	-1.615761	0.444714	0.974687
C	-1.369398	1.859552	0.735220
C	-1.158590	2.148244	-0.557265
H	1.834289	-2.284034	1.630752
H	0.406972	-1.294277	1.583217
H	-0.036020	-3.571580	0.792209
H	1.229103	-3.458804	-0.404350
H	1.240753	-0.257501	-0.572259
H	2.679208	-1.246090	-0.462601
H	-0.947270	-3.318216	-1.423386
H	-0.062341	-1.858530	-1.735455
H	3.201055	-0.196467	1.762742
H	1.786385	0.819831	1.604317
H	-2.094682	-2.040695	0.542797
H	-2.600465	-1.763295	-1.108141
H	3.913822	1.970160	1.000777
H	4.182170	0.827357	-0.292168
H	1.804532	2.758844	-0.121833
H	3.225596	2.975535	-1.138013
H	2.109737	1.659618	-1.461805
H	-1.367769	2.584851	1.534815
H	-0.960797	3.114752	-0.997299

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	1.695224
S1	C14	1.712977
O2	C12	1.225457
N3	C12	1.373184
N3	C9	1.454143
C4	C5	1.525827
C4	H15	1.095215
C4	C6	1.523714
C4	H16	1.092918
C5	H18	1.094671
C5	H17	1.094526
C5	C7	1.527485
C6	H20	1.096428
C6	H19	1.092671
C6	C8	1.524260
C7	C9	1.527071
C7	H22	1.094569
C7	H21	1.092801
C8	H24	1.096091
C8	H23	1.094982
C8	C10	1.526059
C9	H25	1.090136
C9	H26	1.092245
C10	H28	1.094867
C10	H27	1.093763
C10	C11	1.522404
C11	H30	1.091518
C11	H31	1.090897
C11	H29	1.092081
C12	C13	1.455955
C13	H32	1.079543
C13	C14	1.341007
C14	H33	1.080227

Solvation input


CPCM Dielectric	-0.01952663Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86096655	Eh
Nuclear Repulsion	1085.29704780	Eh
Electronic Energy	-2044.15801435	Eh
One Electron Energy	-3465.12157775	Eh
Two Electron Energy	1420.96356340	Eh
Potential Energy	-1914.37106518	Eh
Kinetic Energy	955.51009863	Eh
Virial Ratio	2.00350689
Dispersion correction	-0.017135159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.66254	-18.23189	0.43065
y	-4.43104	4.89467	0.46363
z	0.78959	-2.75257	-1.96298
μ [Debye]			5.24233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86096655	Eh
Final Single Point Energy	-958.87810171
CPCM Dielectric	-0.01952663	Eh
Nuclear Repulsion	1085.2970478	Eh
Dispersion correction	-0.017135159	Eh

Report data

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