octhilinone_CONF398_water

Title:	octhilinone_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380032
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_CONF398_water
S	-1.234231	0.676105	-1.590628
O	-3.070741	-0.464283	1.488218
N	-2.010107	-0.397376	-0.536393
C	1.044543	-0.874163	0.618333
C	0.586945	-2.018880	-0.281965
C	2.349899	-0.241468	0.156529
C	-0.821991	-2.536034	0.015001
C	2.820152	0.877280	1.078121
C	-1.939004	-1.835298	-0.747420
C	4.041860	1.638275	0.572077
C	5.299689	0.788594	0.459925
C	-2.506828	0.177961	0.603544
C	-2.252607	1.607226	0.555861
C	-1.583751	1.985642	-0.546393
H	1.158946	-1.253663	1.639396
H	0.281653	-0.093168	0.679183
H	1.297402	-2.842144	-0.169984
H	0.656754	-1.718542	-1.333721
H	2.211926	0.157768	-0.854811
H	3.118881	-1.016341	0.076644
H	-1.021776	-2.489538	1.088751
H	-0.895332	-3.590964	-0.259475
H	3.034661	0.464944	2.070194
H	1.997460	1.586221	1.217516
H	-2.905986	-2.254897	-0.470000
H	-1.826674	-2.008285	-1.818530
H	3.812494	2.080879	-0.402287
H	4.238037	2.477275	1.245033
H	5.188250	-0.016751	-0.267463
H	6.154382	1.389539	0.146007
H	5.555057	0.332121	1.418622
H	-2.570408	2.277074	1.340243
H	-1.273741	2.982632	-0.823192

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	1.692855
S1	C14	1.710987
O2	C12	1.230091
N3	C12	1.370110
N3	C9	1.455063
C4	C6	1.522340
C4	H15	1.095298
C4	C5	1.526535
C4	H16	1.093461
C5	H18	1.096023
C5	C7	1.529947
C5	H17	1.093185
C6	H20	1.094597
C6	H19	1.096008
C6	C8	1.523833
C7	H22	1.092517
C7	H21	1.093167
C7	C9	1.523166
C8	H23	1.095556
C8	C10	1.525701
C8	H24	1.094920
C9	H26	1.090788
C9	H25	1.089991
C10	H28	1.093287
C10	C11	1.522061
C10	H27	1.094483
C11	H30	1.090953
C11	H31	1.092099
C11	H29	1.090914
C12	C13	1.452481
C13	H32	1.079328
C13	C14	1.343700
C14	H33	1.080145

Solvation input


CPCM Dielectric	-0.02669687Eh
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	-958.85372761	Eh
Nuclear Repulsion	1043.27043119	Eh
Electronic Energy	-2002.12415880	Eh
One Electron Energy	-3380.93983624	Eh
Two Electron Energy	1378.81567743	Eh
Potential Energy	-1914.37084490	Eh
Kinetic Energy	955.51711729	Eh
Virial Ratio	2.00349194
Dispersion correction	-0.014602626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.77042	-25.48009	1.29033
y	-3.34107	4.04119	0.70012
z	4.33353	-6.11425	-1.78071
μ [Debye]			5.86603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85372761	Eh
Final Single Point Energy	-958.86833024
CPCM Dielectric	-0.02669687	Eh
Nuclear Repulsion	1043.27043119	Eh
Dispersion correction	-0.014602626	Eh

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