octhilinone_CONF128_octanol

Title:	octhilinone_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380260
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_CONF128_octanol
S	-2.263346	0.146972	-1.612685
O	-1.900062	0.421008	2.126060
N	-2.048262	-0.381480	-0.016715
C	1.121030	-0.655307	0.018007
C	0.687205	-2.112151	0.140413
C	2.587362	-0.441093	0.376721
C	-0.691521	-2.452997	-0.418637
C	2.987970	1.028966	0.318858
C	-1.886134	-1.798133	0.264837
C	4.421255	1.317058	0.755886
C	5.482915	0.708915	-0.149570
C	-2.041645	0.617375	0.924844
C	-2.217733	1.894002	0.247781
C	-2.343561	1.773585	-1.082184
H	0.515023	-0.027545	0.674500
H	0.943259	-0.299643	-1.002862
H	0.733190	-2.415913	1.191319
H	1.414675	-2.739771	-0.384416
H	3.214388	-1.032981	-0.297595
H	2.774422	-0.827110	1.385336
H	-0.843422	-3.531080	-0.322575
H	-0.717619	-2.252493	-1.494883
H	2.305265	1.601934	0.954763
H	2.837585	1.405288	-0.699246
H	-1.802322	-1.887119	1.347809
H	-2.802872	-2.316822	-0.024872
H	4.565251	2.400583	0.791717
H	4.566489	0.960578	1.780587
H	6.485389	0.996972	0.171321
H	5.447809	-0.381511	-0.152519
H	5.361948	1.044497	-1.182010
H	-2.237298	2.830692	0.783757
H	-2.483026	2.561768	-1.807645

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	1.712815
S1	N3	1.694887
O2	C12	1.225368
N3	C9	1.453431
N3	C12	1.372694
C4	C6	1.524694
C4	H16	1.095570
C4	H15	1.091931
C4	C5	1.524986
C5	H17	1.094892
C5	C7	1.526302
C5	H18	1.094790
C6	H20	1.096041
C6	H19	1.094621
C6	C8	1.524765
C7	H22	1.095075
C7	H21	1.092961
C7	C9	1.524167
C8	C10	1.525876
C8	H23	1.094876
C8	H24	1.095796
C9	H25	1.089849
C9	H26	1.092418
C10	H28	1.094615
C10	H27	1.093638
C10	C11	1.522107
C11	H30	1.090995
C11	H31	1.092328
C11	H29	1.091285
C12	C13	1.455746
C13	H32	1.079371
C13	C14	1.341320
C14	H33	1.080267

Solvation input


CPCM Dielectric	-0.02035830Eh
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	-958.86253941	Eh
Nuclear Repulsion	1027.68095664	Eh
Electronic Energy	-1986.54349604	Eh
One Electron Energy	-3349.99656567	Eh
Two Electron Energy	1363.45306963	Eh
Potential Energy	-1914.37422113	Eh
Kinetic Energy	955.51168172	Eh
Virial Ratio	2.00350687
Dispersion correction	-0.013873593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74611	-28.84978	-0.10367
y	-3.72861	3.58868	-0.13993
z	1.63596	-3.71479	-2.07883
μ [Debye]			5.30248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86253941	Eh
Final Single Point Energy	-958.876413
CPCM Dielectric	-0.0203583	Eh
Nuclear Repulsion	1027.68095664	Eh
Dispersion correction	-0.013873593	Eh

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