octhilinone_CONF84_octanol

Title:	octhilinone_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380127
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_CONF84_octanol
S	-1.268347	1.019014	0.966927
O	-2.727645	-0.278562	-2.254852
N	-1.826893	-0.127389	-0.151235
C	2.093864	-2.086144	-0.702361
C	0.615306	-1.765707	-0.916028
C	2.801649	-1.228989	0.347159
C	-0.247655	-1.982213	0.319881
C	2.761085	0.267000	0.055036
C	-1.694799	-1.545170	0.140334
C	3.551476	1.119868	1.043737
C	2.980884	1.115784	2.454957
C	-2.293052	0.397847	-1.331024
C	-2.179233	1.848898	-1.268305
C	-1.652331	2.289229	-0.116264
H	2.613401	-1.973531	-1.659226
H	2.197908	-3.140725	-0.427294
H	0.232734	-2.392974	-1.726828
H	0.514527	-0.735325	-1.268751
H	3.847241	-1.549785	0.404388
H	2.379685	-1.430999	1.335765
H	0.179488	-1.470967	1.187906
H	-0.260515	-3.044106	0.581703
H	1.724672	0.619751	0.046269
H	3.146876	0.440200	-0.955399
H	-2.278979	-1.782930	1.031946
H	-2.156311	-2.072293	-0.694379
H	4.593264	0.784292	1.067999
H	3.575517	2.149833	0.676548
H	3.025568	0.129138	2.918332
H	3.529178	1.800069	3.104569
H	1.935040	1.431640	2.457619
H	-2.488872	2.485499	-2.082942
H	-1.461660	3.311305	0.177087

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	1.696025
S1	C14	1.712949
O2	C12	1.224687
N3	C12	1.372982
N3	C9	1.453466
C4	C5	1.527896
C4	C6	1.528779
C4	H15	1.094619
C4	H16	1.094819
C5	C7	1.522842
C5	H17	1.094176
C5	H18	1.093735
C6	H20	1.093711
C6	H19	1.095193
C6	C8	1.524783
C7	H22	1.093770
C7	H21	1.094208
C7	C9	1.522324
C8	H24	1.095359
C8	C10	1.526313
C8	H23	1.094834
C9	H26	1.089770
C9	H25	1.092139
C10	H27	1.094770
C10	H28	1.093725
C10	C11	1.522213
C11	H30	1.091269
C11	H31	1.092503
C11	H29	1.090955
C12	C13	1.456859
C13	H32	1.079245
C13	C14	1.341162
C14	H33	1.080301

Solvation input


CPCM Dielectric	-0.02054140Eh
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	-958.86244963	Eh
Nuclear Repulsion	1052.58999395	Eh
Electronic Energy	-2011.45244358	Eh
One Electron Energy	-3399.45953292	Eh
Two Electron Energy	1388.00708935	Eh
Potential Energy	-1914.37311175	Eh
Kinetic Energy	955.51066213	Eh
Virial Ratio	2.00350785
Dispersion correction	-0.015033275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.62656	-22.62724	0.99932
y	-6.16839	6.88571	0.71732
z	5.78511	-4.08318	1.70193
μ [Debye]			5.33762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86244963	Eh
Final Single Point Energy	-958.8774829
CPCM Dielectric	-0.0205414	Eh
Nuclear Repulsion	1052.58999395	Eh
Dispersion correction	-0.015033275	Eh

Report data

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