octhilinone_CONF119_water

Title:	octhilinone_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380113
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_CONF119_water
S	-0.988548	1.315985	0.152838
O	-3.782594	-0.911964	-1.025069
N	-1.905347	-0.099463	-0.001821
C	1.647288	-1.238815	0.121077
C	0.616306	-1.601223	-0.940717
C	2.923683	-0.664268	-0.481127
C	-0.662266	-2.226793	-0.394402
C	3.989655	-0.291651	0.544818
C	-1.454656	-1.358155	0.572674
C	3.608203	0.873838	1.450517
C	4.733025	1.272896	2.393838
C	-3.019805	0.023613	-0.787750
C	-3.120314	1.398491	-1.246001
C	-2.107642	2.170566	-0.819058
H	1.890228	-2.129293	0.711345
H	1.225252	-0.518734	0.828641
H	1.065927	-2.309873	-1.642154
H	0.377256	-0.714395	-1.536284
H	2.674225	0.220168	-1.078046
H	3.341716	-1.393029	-1.182444
H	-0.418713	-3.150543	0.138274
H	-1.311746	-2.515159	-1.224225
H	4.913527	-0.035986	0.016307
H	4.227059	-1.167398	1.158999
H	-0.877798	-1.134081	1.470285
H	-2.340891	-1.893580	0.912671
H	3.327508	1.732037	0.831772
H	2.721193	0.621814	2.037780
H	5.016900	0.444317	3.045756
H	5.625272	1.575650	1.842325
H	4.444092	2.107936	3.033517
H	-3.932179	1.741781	-1.868684
H	-1.944115	3.219547	-1.018259

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	1.710924
S1	N3	1.693497
O2	C12	1.230232
N3	C12	1.369251
N3	C9	1.455154
C4	C6	1.523791
C4	H15	1.095622
C4	H16	1.094202
C4	C5	1.523703
C5	H17	1.093781
C5	H18	1.094673
C5	C7	1.524646
C6	H19	1.095796
C6	C8	1.525681
C6	H20	1.094390
C7	H21	1.093790
C7	H22	1.092513
C7	C9	1.522383
C8	H24	1.095679
C8	H23	1.094636
C8	C10	1.524520
C9	H25	1.090266
C9	H26	1.089812
C10	H28	1.093243
C10	H27	1.094596
C10	C11	1.521291
C11	H29	1.091845
C11	H31	1.090854
C11	H30	1.091756
C12	C13	1.452717
C13	C14	1.343088
C13	H32	1.079216
C14	H33	1.080177

Solvation input


CPCM Dielectric	-0.02637934Eh
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	-958.85559392	Eh
Nuclear Repulsion	1025.00149469	Eh
Electronic Energy	-1983.85708861	Eh
One Electron Energy	-3344.17856804	Eh
Two Electron Energy	1360.32147942	Eh
Potential Energy	-1914.37714586	Eh
Kinetic Energy	955.52155193	Eh
Virial Ratio	2.00348924
Dispersion correction	-0.013682721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.35727	-26.57404	1.78323
y	-5.11936	6.43549	1.31613
z	6.05962	-5.47538	0.58424
μ [Debye]			5.82590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85559392	Eh
Final Single Point Energy	-958.86927664
CPCM Dielectric	-0.02637934	Eh
Nuclear Repulsion	1025.00149469	Eh
Dispersion correction	-0.013682721	Eh

Report data

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