octhilinone_CONF24_water

Title:	octhilinone_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380069
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_CONF24_water
S	-2.848195	0.080036	0.877948
O	-0.637163	0.659544	-2.117950
N	-1.906808	-0.320150	-0.474137
C	1.582750	-1.615320	-0.385253
C	0.540734	-1.590691	0.727149
C	2.848143	-0.825691	-0.061739
C	-0.743687	-2.338947	0.390394
C	2.610408	0.674080	0.095240
C	-1.570743	-1.711382	-0.726384
C	3.892086	1.500423	0.144207
C	4.786420	1.182030	1.334325
C	-1.361807	0.755846	-1.130043
C	-1.801191	1.975446	-0.471529
C	-2.584117	1.747909	0.594074
H	1.155682	-1.223043	-1.312061
H	1.850686	-2.656331	-0.590445
H	0.297796	-0.558994	0.999191
H	0.974340	-2.035836	1.627560
H	3.573810	-0.984632	-0.866322
H	3.308738	-1.232340	0.844234
H	-1.360177	-2.429503	1.289510
H	-0.514711	-3.363278	0.083972
H	2.027985	0.869566	1.001105
H	1.991797	1.022037	-0.738715
H	-2.490364	-2.279386	-0.875953
H	-1.037290	-1.730751	-1.674666
H	4.453633	1.352137	-0.783520
H	3.628107	2.560993	0.170995
H	4.250586	1.312576	2.277043
H	5.155653	0.155891	1.306755
H	5.658505	1.837101	1.360482
H	-1.512416	2.954554	-0.821847
H	-3.042184	2.475911	1.247354

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	1.695433
S1	C14	1.712344
O2	C12	1.228960
N3	C12	1.372955
N3	C9	1.453305
C4	C6	1.526235
C4	H16	1.094348
C4	H15	1.093271
C4	C5	1.524415
C5	H18	1.094033
C5	C7	1.524148
C5	H17	1.094269
C6	H20	1.094668
C6	C8	1.526589
C6	H19	1.095084
C7	H21	1.093924
C7	H22	1.093425
C7	C9	1.524812
C8	H23	1.094542
C8	C10	1.525759
C8	H24	1.095096
C9	H26	1.088203
C9	H25	1.091193
C10	H28	1.093257
C10	H27	1.094532
C10	C11	1.522363
C11	H31	1.091024
C11	H29	1.092189
C11	H30	1.090896
C12	C13	1.454002
C13	C14	1.341736
C13	H32	1.079243
C14	H33	1.080087

Solvation input


CPCM Dielectric	-0.02391537Eh
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	-958.85440444	Eh
Nuclear Repulsion	1044.16094892	Eh
Electronic Energy	-2003.01535336	Eh
One Electron Energy	-3383.21660568	Eh
Two Electron Energy	1380.20125232	Eh
Potential Energy	-1914.37121813	Eh
Kinetic Energy	955.51681369	Eh
Virial Ratio	2.00349297
Dispersion correction	-0.014769362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.77401	-27.95645	-1.18244
y	-3.84442	3.53353	-0.31089
z	4.34360	-2.47178	1.87182
μ [Debye]			5.68280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85440444	Eh
Final Single Point Energy	-958.8691738
CPCM Dielectric	-0.02391537	Eh
Nuclear Repulsion	1044.16094892	Eh
Dispersion correction	-0.014769362	Eh

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