octhilinone_CONF121_water

Title:	octhilinone_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380110
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_CONF121_water
S	-0.446006	0.953295	-1.323017
O	-3.049908	-0.347543	1.059817
N	-1.561513	-0.134676	-0.661694
C	0.993555	-1.551868	1.046218
C	0.589892	-2.295647	-0.225268
C	2.494616	-1.272076	1.123745
C	-0.915667	-2.538866	-0.364296
C	2.956309	-0.093830	0.266793
C	-1.672054	-1.493011	-1.170695
C	2.595584	1.261266	0.864990
C	2.922524	2.423817	-0.058762
C	-2.219831	0.322326	0.448232
C	-1.776654	1.677383	0.729606
C	-0.843569	2.115300	-0.132112
H	0.694879	-2.162251	1.903517
H	0.435791	-0.615952	1.144482
H	1.101847	-3.261486	-0.218977
H	0.965850	-1.774395	-1.111805
H	3.034743	-2.177176	0.828718
H	2.778682	-1.080725	2.163073
H	-1.372521	-2.643859	0.622777
H	-1.090885	-3.486609	-0.878265
H	2.530511	-0.172663	-0.739230
H	4.041513	-0.141467	0.135338
H	-2.731978	-1.744790	-1.212662
H	-1.316873	-1.489223	-2.202002
H	1.531345	1.287583	1.114798
H	3.128857	1.385715	1.812389
H	3.986433	2.452015	-0.301991
H	2.378764	2.346765	-1.003149
H	2.663546	3.382443	0.392690
H	-2.169926	2.255622	1.551426
H	-0.360309	3.081238	-0.147090

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	C14	1.710721
S1	N3	1.692745
O2	C12	1.229548
N3	C12	1.369003
N3	C9	1.454777
C4	H15	1.093954
C4	C6	1.528881
C4	H16	1.093936
C4	C5	1.527360
C5	C7	1.531402
C5	H18	1.094987
C5	H17	1.093153
C6	C8	1.528329
C6	H19	1.094525
C6	H20	1.094309
C7	H21	1.092727
C7	H22	1.092283
C7	C9	1.521911
C8	C10	1.524548
C8	H23	1.095263
C8	H24	1.094174
C9	H26	1.090762
C9	H25	1.090226
C10	H28	1.094273
C10	H27	1.093481
C10	C11	1.520438
C11	H31	1.090799
C11	H29	1.091722
C11	H30	1.092465
C12	C13	1.453188
C13	C14	1.343494
C13	H32	1.079079
C14	H33	1.080186

Solvation input


CPCM Dielectric	-0.02571941Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85220038	Eh
Nuclear Repulsion	1085.66174125	Eh
Electronic Energy	-2044.51394162	Eh
One Electron Energy	-3465.56347854	Eh
Two Electron Energy	1421.04953692	Eh
Potential Energy	-1914.37307360	Eh
Kinetic Energy	955.52087322	Eh
Virial Ratio	2.00348640
Dispersion correction	-0.017108538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19111	-17.46913	1.72198
y	-4.40785	5.09707	0.68922
z	3.70570	-5.00708	-1.30138
μ [Debye]			5.75920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85220038	Eh
Final Single Point Energy	-958.86930891
CPCM Dielectric	-0.02571941	Eh
Nuclear Repulsion	1085.66174125	Eh
Dispersion correction	-0.017108538	Eh

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