octhilinone_CONF397_octanol

Title:	octhilinone_CONF397_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380187
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_CONF397_octanol
S	-2.477108	0.440764	-1.725238
O	-2.763304	-0.047017	1.993083
N	-2.309619	-0.331384	-0.228583
C	2.184614	-0.903948	-0.402451
C	0.694375	-0.852826	-0.731355
C	2.574995	-0.127398	0.850834
C	-0.193488	-1.536718	0.300780
C	4.070615	-0.147526	1.158019
C	-1.656813	-1.625624	-0.106750
C	4.943191	0.550584	0.120637
C	6.412502	0.576550	0.513973
C	-2.809491	0.367194	0.840474
C	-3.378327	1.615243	0.354507
C	-3.263306	1.764237	-0.974514
H	2.733624	-0.511929	-1.262819
H	2.498076	-1.948615	-0.295216
H	0.535412	-1.328410	-1.704932
H	0.394908	0.193276	-0.851356
H	2.041318	-0.533030	1.715040
H	2.240137	0.911621	0.751308
H	-0.125692	-1.037298	1.269762
H	0.155945	-2.561877	0.459218
H	4.404041	-1.185206	1.273587
H	4.234372	0.328612	2.130329
H	-2.219579	-2.204483	0.626315
H	-1.758511	-2.149555	-1.059102
H	4.843253	0.058249	-0.850457
H	4.584786	1.575484	-0.021110
H	7.020473	1.081684	-0.238360
H	6.562932	1.098992	1.461098
H	6.810813	-0.433517	0.631208
H	-3.841163	2.333004	1.014625
H	-3.598595	2.594446	-1.579123

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	1.712681
S1	N3	1.692407
O2	C12	1.225647
N3	C9	1.454667
N3	C12	1.371410
C4	C5	1.526959
C4	C6	1.525172
C4	H15	1.093309
C4	H16	1.095941
C5	C7	1.523585
C5	H17	1.095126
C5	H18	1.094719
C6	C8	1.526973
C6	H19	1.093709
C6	H20	1.096173
C7	H21	1.092219
C7	H22	1.094604
C7	C9	1.521613
C8	H23	1.096042
C8	H24	1.094948
C8	C10	1.524765
C9	H26	1.091705
C9	H25	1.090490
C10	H27	1.093346
C10	C11	1.521270
C10	H28	1.094973
C11	H30	1.092072
C11	H29	1.091235
C11	H31	1.092076
C12	C13	1.455117
C13	H32	1.079423
C13	C14	1.342284
C14	H33	1.080379

Solvation input


CPCM Dielectric	-0.02080391Eh
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	-958.86389778	Eh
Nuclear Repulsion	994.02492532	Eh
Electronic Energy	-1952.88882309	Eh
One Electron Energy	-3282.53785020	Eh
Two Electron Energy	1329.64902710	Eh
Potential Energy	-1914.37632034	Eh
Kinetic Energy	955.51242256	Eh
Virial Ratio	2.00350752
Dispersion correction	-0.012719565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.47487	-35.24316	0.23171
y	-3.59934	3.93492	0.33558
z	3.33505	-5.40827	-2.07322
μ [Debye]			5.37068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86389778	Eh
Final Single Point Energy	-958.87661734
CPCM Dielectric	-0.02080391	Eh
Nuclear Repulsion	994.02492532	Eh
Dispersion correction	-0.012719565	Eh

Report data

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