octhilinone_CONF111_octanol

Title:	octhilinone_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380270
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_CONF111_octanol
S	-1.389871	0.622918	1.147260
O	-2.108019	0.109175	-2.513478
N	-1.775752	-0.223000	-0.269191
C	1.985868	-2.098487	-0.261865
C	0.590094	-2.049774	-0.881432
C	2.297827	-0.948158	0.697513
C	-0.531533	-2.324780	0.120466
C	2.344987	0.423541	0.031928
C	-1.858837	-1.673383	-0.244691
C	2.542026	1.583099	1.004466
C	3.860597	1.548785	1.764552
C	-1.855209	0.553891	-1.400995
C	-1.589923	1.937473	-1.032051
C	-1.327076	2.095514	0.273664
H	2.732222	-2.102012	-1.062443
H	2.111071	-3.049072	0.266851
H	0.526908	-2.778163	-1.693832
H	0.446587	-1.076659	-1.357373
H	3.258951	-1.155910	1.175203
H	1.563754	-0.925268	1.510380
H	-0.242321	-1.998633	1.124293
H	-0.701813	-3.400701	0.205884
H	1.417073	0.599838	-0.519586
H	3.145309	0.435197	-0.716661
H	-2.640504	-1.976403	0.454961
H	-2.184949	-1.979059	-1.238379
H	2.476603	2.522160	0.447644
H	1.710351	1.598785	1.716303
H	3.978680	2.436229	2.388867
H	3.934929	0.682165	2.423331
H	4.712393	1.515617	1.081163
H	-1.601998	2.737033	-1.757450
H	-1.101096	3.012488	0.798513

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	1.694348
S1	C14	1.713374
O2	C12	1.224461
N3	C12	1.375083
N3	C9	1.452967
C4	C5	1.527881
C4	H16	1.094910
C4	H15	1.094524
C4	C6	1.530027
C5	C7	1.528880
C5	H18	1.092734
C5	H17	1.092949
C6	H19	1.093210
C6	H20	1.095509
C6	C8	1.525380
C7	H22	1.092656
C7	H21	1.094388
C7	C9	1.522956
C8	H23	1.093743
C8	H24	1.095918
C8	C10	1.526181
C9	H26	1.089588
C9	H25	1.091942
C10	H28	1.094825
C10	H27	1.093694
C10	C11	1.522346
C11	H30	1.091121
C11	H29	1.091453
C11	H31	1.092555
C12	C13	1.456295
C13	C14	1.341252
C13	H32	1.079651
C14	H33	1.080451

Solvation input


CPCM Dielectric	-0.02024228Eh
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	-958.86075689	Eh
Nuclear Repulsion	1070.75534273	Eh
Electronic Energy	-2029.61609963	Eh
One Electron Energy	-3435.81037044	Eh
Two Electron Energy	1406.19427081	Eh
Potential Energy	-1914.36969743	Eh
Kinetic Energy	955.50894054	Eh
Virial Ratio	2.00350789
Dispersion correction	-0.016247335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24056	-21.66702	0.57353
y	-4.80187	5.07599	0.27412
z	4.93935	-2.95361	1.98574
μ [Debye]			5.29965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86075689	Eh
Final Single Point Energy	-958.87700423
CPCM Dielectric	-0.02024228	Eh
Nuclear Repulsion	1070.75534273	Eh
Dispersion correction	-0.016247335	Eh

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