octhilinone_CONF514_water

Title:	octhilinone_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380006
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_CONF514_water
S	-3.302502	0.034686	0.924534
O	-1.974112	0.799162	-2.515295
N	-2.236482	-0.019456	-0.390397
C	2.197795	-0.710702	-0.463768
C	1.337401	-0.740446	0.794669
C	3.479577	-1.532938	-0.352440
C	0.013730	0.006369	0.659029
C	4.451225	-1.096081	0.740962
C	-0.961660	-0.705116	-0.268008
C	4.969726	0.328552	0.587218
C	6.048923	0.669789	1.603525
C	-2.635241	0.706344	-1.482262
C	-3.928733	1.304038	-1.198131
C	-4.377567	1.027063	0.036668
H	2.434942	0.329172	-0.710746
H	1.627391	-1.093455	-1.314936
H	1.891315	-0.300664	1.627549
H	1.140824	-1.779927	1.080774
H	3.999267	-1.503214	-1.315254
H	3.210254	-2.581194	-0.188398
H	0.192080	1.020583	0.290320
H	-0.439289	0.108976	1.649051
H	5.303303	-1.783411	0.736897
H	3.989309	-1.208192	1.727221
H	-1.142214	-1.725382	0.077841
H	-0.562554	-0.782689	-1.277929
H	5.365380	0.461976	-0.424832
H	4.145753	1.040928	0.686109
H	6.406125	1.693543	1.483185
H	5.677587	0.570720	2.625496
H	6.911144	0.007429	1.503394
H	-4.454788	1.910227	-1.919498
H	-5.301928	1.348550	0.493883

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	1.693627
S1	C14	1.711398
O2	C12	1.229985
N3	C9	1.452680
N3	C12	1.370388
C4	H16	1.093777
C4	C6	1.526902
C4	H15	1.094794
C4	C5	1.524738
C5	C7	1.525856
C5	H18	1.095910
C5	H17	1.092666
C6	H19	1.094519
C6	H20	1.094662
C6	C8	1.526588
C7	H22	1.093571
C7	C9	1.522168
C7	H21	1.093794
C8	H23	1.094749
C8	H24	1.094825
C8	C10	1.523831
C9	H26	1.088689
C9	H25	1.092316
C10	H28	1.093705
C10	H27	1.094801
C10	C11	1.521180
C11	H31	1.091866
C11	H29	1.090939
C11	H30	1.091847
C12	C13	1.452959
C13	C14	1.342720
C13	H32	1.079152
C14	H33	1.080205

Solvation input


CPCM Dielectric	-0.02645618Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85493484	Eh
Nuclear Repulsion	980.09616492	Eh
Electronic Energy	-1938.95109976	Eh
One Electron Energy	-3254.58888303	Eh
Two Electron Energy	1315.63778327	Eh
Potential Energy	-1914.37284520	Eh
Kinetic Energy	955.51791036	Eh
Virial Ratio	2.00349237
Dispersion correction	-0.012364478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.01857	-38.76576	-0.74719
y	-4.02494	3.64200	-0.38293
z	6.44935	-4.33158	2.11777
μ [Debye]			5.79054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85493484	Eh
Final Single Point Energy	-958.86729932
CPCM Dielectric	-0.02645618	Eh
Nuclear Repulsion	980.09616492	Eh
Dispersion correction	-0.012364478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License