octhilinone_CONF299_octanol

Title:	octhilinone_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380209
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_CONF299_octanol
S	-0.917746	1.429741	-0.999514
O	-3.329652	-0.930015	0.673618
N	-1.731216	-0.025836	-0.699330
C	1.725994	-2.423658	0.717193
C	0.280879	-2.038335	0.374786
C	2.591110	-1.276541	1.237264
C	0.063083	-1.697225	-1.095061
C	2.767716	-0.101390	0.284232
C	-1.349975	-1.230873	-1.414872
C	3.670330	0.990874	0.844515
C	3.819696	2.173495	-0.100260
C	-2.660721	0.029419	0.310736
C	-2.694817	1.388590	0.833146
C	-1.822783	2.209528	0.229400
H	2.203796	-2.879555	-0.157130
H	1.714831	-3.202861	1.483571
H	-0.024455	-1.199231	1.009099
H	-0.390665	-2.861927	0.632903
H	3.577966	-1.674639	1.496765
H	2.160535	-0.910194	2.176167
H	0.252458	-2.584325	-1.706102
H	0.784837	-0.949160	-1.434787
H	1.793297	0.339922	0.051103
H	3.176852	-0.457505	-0.668238
H	-2.078231	-1.992969	-1.138045
H	-1.461470	-1.058892	-2.487648
H	3.266380	1.338248	1.800880
H	4.656986	0.572502	1.067331
H	4.257672	1.870012	-1.053464
H	2.852715	2.632993	-0.317123
H	4.461676	2.948282	0.322189
H	-3.360365	1.679897	1.631584
H	-1.650371	3.257045	0.430129

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	1.694269
S1	C14	1.713881
O2	C12	1.224608
N3	C12	1.373778
N3	C9	1.452398
C4	C6	1.527998
C4	H15	1.095709
C4	H16	1.092985
C4	C5	1.534299
C5	C7	1.524546
C5	H17	1.095298
C5	H18	1.093572
C6	H20	1.095967
C6	H19	1.095312
C6	C8	1.523299
C7	H22	1.093592
C7	C9	1.522004
C7	H21	1.093700
C8	H23	1.094805
C8	H24	1.096088
C8	C10	1.523703
C9	H26	1.092180
C9	H25	1.089853
C10	H28	1.094611
C10	H27	1.094750
C10	C11	1.521020
C11	H31	1.091282
C11	H29	1.092027
C11	H30	1.092346
C12	C13	1.456510
C13	H32	1.079499
C13	C14	1.341228
C14	H33	1.080421

Solvation input


CPCM Dielectric	-0.02049256Eh
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	-958.86178435	Eh
Nuclear Repulsion	1043.11252895	Eh
Electronic Energy	-2001.97431329	Eh
One Electron Energy	-3380.54966531	Eh
Two Electron Energy	1378.57535202	Eh
Potential Energy	-1914.37151852	Eh
Kinetic Energy	955.50973417	Eh
Virial Ratio	2.00350813
Dispersion correction	-0.014384858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.85871	-23.41057	1.44814
y	-5.01129	6.25980	1.24850
z	3.08213	-3.86676	-0.78463
μ [Debye]			5.25330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86178435	Eh
Final Single Point Energy	-958.87616921
CPCM Dielectric	-0.02049256	Eh
Nuclear Repulsion	1043.11252895	Eh
Dispersion correction	-0.014384858	Eh

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