octhilinone_CONF117_octanol

Title:	octhilinone_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/235444
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF117_octanol
S	-2.948444	-0.002173	0.454920
O	0.111821	1.185295	-1.392818
N	-1.592188	-0.101831	-0.556906
C	1.772963	-1.976414	0.035606
C	0.445703	-1.928749	0.786286
C	2.931063	-1.372962	0.830673
C	-0.752718	-2.379344	-0.041623
C	2.953784	0.155601	0.843234
C	-1.193248	-1.384002	-1.108833
C	3.427301	0.768536	-0.469930
C	3.381894	2.288458	-0.460863
C	-0.890240	1.072299	-0.700420
C	-1.551232	2.103747	0.088607
C	-2.640321	1.661172	0.733885
H	1.686852	-1.467615	-0.928524
H	1.997800	-3.021466	-0.199176
H	0.262131	-0.922882	1.177232
H	0.523347	-2.573743	1.666480
H	3.881631	-1.734058	0.424973
H	2.885930	-1.748913	1.858173
H	-1.597545	-2.594227	0.619902
H	-0.527869	-3.323527	-0.546149
H	3.610930	0.499349	1.648593
H	1.958344	0.543708	1.083238
H	-2.020193	-1.795781	-1.691071
H	-0.389146	-1.175152	-1.812932
H	4.449072	0.431376	-0.673295
H	2.813039	0.402041	-1.295305
H	3.751386	2.706157	-1.399216
H	2.360551	2.646770	-0.323205
H	3.992125	2.704415	0.344028
H	-1.183079	3.117753	0.131077
H	-3.306268	2.222359	1.373366

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	1.714491
S1	N3	1.695038
O2	C12	1.223237
N3	C9	1.451805
N3	C12	1.375467
C4	C6	1.528882
C4	C5	1.525586
C4	H16	1.094444
C4	H15	1.093544
C5	C7	1.524691
C5	H17	1.094672
C5	H18	1.093978
C6	C8	1.528783
C6	H20	1.095049
C6	H19	1.094789
C7	C9	1.524372
C7	H21	1.094314
C7	H22	1.093885
C8	C10	1.524568
C8	H24	1.095048
C8	H23	1.094809
C9	H25	1.091971
C9	H26	1.089015
C10	C11	1.520627
C10	H27	1.095011
C10	H28	1.092191
C11	H31	1.092361
C11	H29	1.091560
C11	H30	1.091091
C12	C13	1.457175
C13	C14	1.341034
C13	H32	1.079606
C14	H33	1.080441

Solvation input


CPCM Dielectric	-0.01666397Eh
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	-958.86134082	Eh
Nuclear Repulsion	1058.68210178	Eh
Electronic Energy	-2017.54344260	Eh
One Electron Energy	-3412.38942143	Eh
Two Electron Energy	1394.84597883	Eh
Potential Energy	-1914.37075789	Eh
Kinetic Energy	955.50941707	Eh
Virial Ratio	2.00350800
Dispersion correction	-0.015528259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.25353	-24.86007	-1.60655
y	-4.78826	4.09926	-0.68900
z	1.96459	-0.87781	1.08678
μ [Debye]			5.23191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86134082	Eh
CPCM Dielectric	-0.01666397	Eh
Nuclear Repulsion	1058.68210178	Eh
Dispersion correction	-0.015528259	Eh

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