octhilinone_CONF392_water

Title:	octhilinone_CONF392_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380033
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_CONF392_water
S	-1.056549	0.808492	-1.485914
O	-3.101253	-0.509047	1.384594
N	-1.936024	-0.313632	-0.573370
C	1.049349	-1.097722	0.628043
C	0.550825	-2.108157	-0.401864
C	2.411945	-0.518529	0.273758
C	-0.895847	-2.562968	-0.198351
C	2.939321	0.442334	1.331932
C	-1.940474	-1.725301	-0.923864
C	4.312818	1.029439	1.020194
C	4.338340	1.918471	-0.215479
C	-2.461616	0.180544	0.591786
C	-2.137702	1.593256	0.688821
C	-1.396574	2.034620	-0.341466
H	1.098509	-1.587904	1.606434
H	0.340099	-0.273368	0.747054
H	1.206438	-2.981993	-0.361219
H	0.673303	-1.703281	-1.413067
H	2.332107	-0.008143	-0.691123
H	3.131871	-1.332332	0.130109
H	-1.131402	-2.604726	0.868388
H	-1.021590	-3.581033	-0.574085
H	2.986266	-0.081380	2.291884
H	2.221520	1.259067	1.468207
H	-2.940165	-2.109294	-0.721355
H	-1.797177	-1.800762	-2.002500
H	4.651582	1.610492	1.881982
H	5.036564	0.217099	0.901793
H	5.321018	2.370654	-0.356792
H	4.105279	1.364989	-1.125992
H	3.613084	2.730684	-0.130984
H	-2.464028	2.205413	1.515954
H	-1.026266	3.035291	-0.509988

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	1.692742
S1	C14	1.711364
O2	C12	1.230128
N3	C12	1.370418
N3	C9	1.454536
C4	H15	1.095420
C4	C6	1.522383
C4	C5	1.526504
C4	H16	1.093965
C5	H18	1.096110
C5	C7	1.530075
C5	H17	1.093192
C6	C8	1.523521
C6	H20	1.095994
C6	H19	1.094469
C7	H21	1.093235
C7	H22	1.092448
C7	C9	1.522925
C8	C10	1.525899
C8	H24	1.095838
C8	H23	1.094526
C9	H26	1.090726
C9	H25	1.089882
C10	H27	1.093189
C10	C11	1.522471
C10	H28	1.094405
C11	H31	1.092166
C11	H29	1.090915
C11	H30	1.090731
C12	C13	1.452615
C13	H32	1.079525
C13	C14	1.343713
C14	H33	1.080218

Solvation input


CPCM Dielectric	-0.02666450Eh
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	-958.85381594	Eh
Nuclear Repulsion	1046.71102377	Eh
Electronic Energy	-2005.56483971	Eh
One Electron Energy	-3387.80122749	Eh
Two Electron Energy	1382.23638779	Eh
Potential Energy	-1914.36841936	Eh
Kinetic Energy	955.51460342	Eh
Virial Ratio	2.00349467
Dispersion correction	-0.014615002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.91174	-23.48416	1.42758
y	-3.12681	3.88202	0.75521
z	3.40850	-5.03986	-1.63135
μ [Debye]			5.83488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85381594	Eh
Final Single Point Energy	-958.86843094
CPCM Dielectric	-0.0266645	Eh
Nuclear Repulsion	1046.71102377	Eh
Dispersion correction	-0.014615002	Eh

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