octhilinone_CONF522_water

Title:	octhilinone_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380002
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_CONF522_water
S	-1.475664	0.597103	-1.691616
O	-2.154199	0.378742	2.005498
N	-1.901939	-0.125906	-0.218936
C	1.965019	-2.109481	0.186837
C	0.579026	-1.557922	0.501666
C	3.107895	-1.356042	0.875184
C	-0.516440	-2.178453	-0.351467
C	3.711354	-0.216348	0.051777
C	-1.892526	-1.575312	-0.102239
C	2.771159	0.917177	-0.352408
C	2.218336	1.718599	0.817673
C	-1.925832	0.735722	0.851974
C	-1.648746	2.080648	0.377912
C	-1.384361	2.131818	-0.936486
H	2.124304	-2.094150	-0.897448
H	1.992089	-3.164038	0.474391
H	0.578648	-0.476882	0.351076
H	0.355935	-1.712704	1.562157
H	3.916710	-2.057242	1.095213
H	2.772011	-0.986378	1.849402
H	-0.589868	-3.252160	-0.160819
H	-0.255449	-2.078971	-1.410104
H	4.146598	-0.646188	-0.856090
H	4.550582	0.210227	0.611246
H	-2.235880	-1.801482	0.905936
H	-2.628394	-1.995505	-0.789041
H	3.320302	1.595510	-1.011224
H	1.948956	0.527661	-0.960315
H	3.025046	2.176743	1.393770
H	1.563508	2.519679	0.472300
H	1.636003	1.105273	1.507173
H	-1.643268	2.933561	1.039160
H	-1.148776	3.001366	-1.532173

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	1.695063
S1	C14	1.712865
O2	C12	1.228904
N3	C12	1.374708
N3	C9	1.454127
C4	C5	1.524569
C4	H16	1.093394
C4	H15	1.096030
C4	C6	1.532207
C5	H18	1.094700
C5	H17	1.091478
C5	C7	1.520835
C6	H19	1.092829
C6	H20	1.094792
C6	C8	1.530054
C7	C9	1.522993
C7	H22	1.094863
C7	H21	1.092971
C8	H24	1.095114
C8	H23	1.094725
C8	C10	1.527158
C9	H25	1.088789
C9	H26	1.090762
C10	H27	1.093495
C10	H28	1.094208
C10	C11	1.522163
C11	H30	1.090785
C11	H29	1.092046
C11	H31	1.091188
C12	C13	1.452700
C13	H32	1.079231
C13	C14	1.341700
C14	H33	1.080026

Solvation input


CPCM Dielectric	-0.02579086Eh
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	-958.85206432	Eh
Nuclear Repulsion	1071.07827070	Eh
Electronic Energy	-2029.93033502	Eh
One Electron Energy	-3436.66448910	Eh
Two Electron Energy	1406.73415408	Eh
Potential Energy	-1914.37662876	Eh
Kinetic Energy	955.52456443	Eh
Virial Ratio	2.00348238
Dispersion correction	-0.016467612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05642	-21.35970	0.69671
y	-5.84700	5.98712	0.14012
z	3.36926	-5.55675	-2.18749
μ [Debye]			5.84622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85206432	Eh
Final Single Point Energy	-958.86853193
CPCM Dielectric	-0.02579086	Eh
Nuclear Repulsion	1071.0782707	Eh
Dispersion correction	-0.016467612	Eh

Report data

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