octhilinone_CONF512_water

Title:	octhilinone_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380007
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_CONF512_water
S	-3.176852	-0.579888	-1.213539
O	-2.161544	1.901996	1.432136
N	-2.256492	0.076283	0.051070
C	2.078371	-0.397234	1.087008
C	1.425810	-0.975720	-0.164255
C	3.347337	-1.132149	1.515564
C	0.120490	-0.291856	-0.561053
C	4.469914	-1.172852	0.481091
C	-1.000922	-0.542397	0.437992
C	4.955677	0.198885	0.029455
C	6.147369	0.115497	-0.912975
C	-2.724804	1.266550	0.542837
C	-3.954994	1.607639	-0.152874
C	-4.289072	0.717828	-1.100711
H	1.375750	-0.429682	1.924645
H	2.292486	0.663555	0.922210
H	1.246131	-2.047362	-0.023196
H	2.116798	-0.895642	-1.007404
H	3.083267	-2.158480	1.788962
H	3.728275	-0.666038	2.429497
H	-0.188020	-0.660920	-1.543196
H	0.278049	0.785214	-0.667273
H	4.158049	-1.752304	-0.393750
H	5.313142	-1.722528	0.911527
H	-0.755130	-0.143361	1.420570
H	-1.164769	-1.614125	0.568434
H	4.143360	0.738315	-0.465949
H	5.224301	0.794997	0.907345
H	6.482791	1.105390	-1.225335
H	6.994642	-0.383644	-0.438720
H	5.900205	-0.446595	-1.815697
H	-4.522349	2.495434	0.081024
H	-5.147184	0.740049	-1.756475

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	1.696131
S1	C14	1.712843
O2	C12	1.229596
N3	C12	1.370360
N3	C9	1.452215
C4	C5	1.525169
C4	H16	1.094658
C4	C6	1.527755
C4	H15	1.093785
C5	H18	1.093059
C5	C7	1.526099
C5	H17	1.095718
C6	H20	1.094370
C6	H19	1.094456
C6	C8	1.527079
C7	C9	1.522638
C7	H21	1.093614
C7	H22	1.093703
C8	H24	1.094738
C8	H23	1.094701
C8	C10	1.523681
C9	H25	1.088624
C9	H26	1.091999
C10	H28	1.094623
C10	C11	1.521597
C10	H27	1.093741
C11	H30	1.091756
C11	H29	1.090855
C11	H31	1.091762
C12	C13	1.453865
C13	H32	1.079250
C13	C14	1.342299
C14	H33	1.080221

Solvation input


CPCM Dielectric	-0.02643634Eh
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	-958.85519947	Eh
Nuclear Repulsion	981.49900203	Eh
Electronic Energy	-1940.35420150	Eh
One Electron Energy	-3257.42762437	Eh
Two Electron Energy	1317.07342287	Eh
Potential Energy	-1914.36359393	Eh
Kinetic Energy	955.50839446	Eh
Virial Ratio	2.00350264
Dispersion correction	-0.012474567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.11121	-38.66777	-0.55657
y	-5.20536	3.76493	-1.44042
z	1.50782	-3.16744	-1.65961
μ [Debye]			5.76204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85519947	Eh
Final Single Point Energy	-958.86767404
CPCM Dielectric	-0.02643634	Eh
Nuclear Repulsion	981.49900203	Eh
Dispersion correction	-0.012474567	Eh

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