octhilinone_CONF227_water

Title:	octhilinone_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380072
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_CONF227_water
S	-2.407962	0.575284	1.117764
O	-2.916419	-0.107465	-2.547440
N	-2.373881	-0.295275	-0.333585
C	2.098452	-1.047361	-0.304496
C	0.641664	-0.943880	0.128887
C	3.061780	-0.424484	0.697420
C	-0.312292	-1.601934	-0.858274
C	4.518943	-0.520380	0.261553
C	-1.766469	-1.615297	-0.414156
C	5.515672	0.008868	1.288547
C	5.377818	1.497230	1.575871
C	-2.883920	0.372093	-1.414743
C	-3.357249	1.674598	-0.980110
C	-3.160419	1.894935	0.330252
H	2.222447	-0.563268	-1.279143
H	2.359631	-2.100660	-0.453340
H	0.385568	0.112088	0.257947
H	0.522658	-1.410646	1.112850
H	2.942120	-0.918238	1.668335
H	2.784271	0.622582	0.853841
H	-0.019073	-2.645604	-1.004323
H	-0.234991	-1.122311	-1.837684
H	4.651465	0.019287	-0.682707
H	4.755465	-1.567383	0.046441
H	-1.864305	-2.094815	0.561211
H	-2.368780	-2.203446	-1.106180
H	5.406926	-0.554463	2.220693
H	6.529650	-0.191796	0.932209
H	5.479463	2.087028	0.662340
H	4.411935	1.743073	2.019005
H	6.146095	1.837208	2.271725
H	-3.815136	2.378747	-1.657661
H	-3.417458	2.776240	0.899113

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	1.711095
S1	N3	1.692764
O2	C12	1.230461
N3	C9	1.455300
N3	C12	1.369095
C4	C5	1.523404
C4	H16	1.095357
C4	H15	1.095289
C4	C6	1.523093
C5	H18	1.095544
C5	C7	1.522351
C5	H17	1.094217
C6	C8	1.523975
C6	H19	1.095804
C6	H20	1.094452
C7	C9	1.520543
C7	H22	1.093278
C7	H21	1.093871
C8	H24	1.094729
C8	C10	1.525873
C8	H23	1.095641
C9	H25	1.091261
C9	H26	1.089768
C10	H28	1.093341
C10	C11	1.522097
C10	H27	1.094561
C11	H31	1.090893
C11	H30	1.090750
C11	H29	1.092123
C12	C13	1.452400
C13	H32	1.079149
C13	C14	1.343257
C14	H33	1.079986

Solvation input


CPCM Dielectric	-0.02651806Eh
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	-958.85676530	Eh
Nuclear Repulsion	985.89962735	Eh
Electronic Energy	-1944.75639265	Eh
One Electron Energy	-3266.18526829	Eh
Two Electron Energy	1321.42887564	Eh
Potential Energy	-1914.37899774	Eh
Kinetic Energy	955.52223244	Eh
Virial Ratio	2.00348975
Dispersion correction	-0.012326578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.86392	-34.42461	0.43932
y	-3.60547	4.05084	0.44537
z	5.10149	-2.89018	2.21131
μ [Debye]			5.84130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8567653	Eh
Final Single Point Energy	-958.86909187
CPCM Dielectric	-0.02651806	Eh
Nuclear Repulsion	985.89962735	Eh
Dispersion correction	-0.012326578	Eh

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