octhilinone_CONF2_water

Title:	octhilinone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380084
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_CONF2_water
S	-3.313674	-0.389278	0.596460
O	-0.792592	1.265994	-1.664167
N	-2.077094	-0.283276	-0.560857
C	1.519144	-1.027838	-0.016093
C	0.339394	-1.484149	0.833707
C	2.603031	-0.332928	0.799090
C	-0.720363	-2.269156	0.069753
C	3.748442	0.188099	-0.059523
C	-1.430641	-1.495665	-1.033936
C	4.846955	0.873824	0.742449
C	5.973815	1.401111	-0.133216
C	-1.683086	0.994775	-0.861558
C	-2.495860	1.926644	-0.095879
C	-3.384596	1.318044	0.704582
H	1.176600	-0.346095	-0.799554
H	1.951142	-1.893677	-0.529746
H	-0.116950	-0.617217	1.323292
H	0.708779	-2.120180	1.643287
H	2.995813	-1.026164	1.550825
H	2.160593	0.500455	1.355664
H	-1.461556	-2.659925	0.773130
H	-0.265944	-3.146079	-0.398977
H	3.351837	0.890480	-0.800808
H	4.181426	-0.641252	-0.629320
H	-2.177049	-2.132810	-1.511573
H	-0.736200	-1.189096	-1.813831
H	4.415273	1.698874	1.317069
H	5.252848	0.171592	1.476830
H	6.751218	1.884381	0.459819
H	6.445560	0.595850	-0.699284
H	5.605758	2.135181	-0.852406
H	-2.376659	2.995905	-0.178935
H	-4.101843	1.778982	1.367207

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	1.712212
S1	N3	1.696982
O2	C12	1.229114
N3	C12	1.370795
N3	C9	1.453132
C4	C6	1.523888
C4	H15	1.093582
C4	H16	1.095508
C4	C5	1.523873
C5	H18	1.093801
C5	C7	1.524122
C5	H17	1.095223
C6	H20	1.095469
C6	H19	1.095427
C6	C8	1.523369
C7	H21	1.093987
C7	H22	1.093251
C7	C9	1.523454
C8	H24	1.095430
C8	C10	1.523190
C8	H23	1.095508
C9	H26	1.088333
C9	H25	1.091428
C10	C11	1.521392
C10	H27	1.094187
C10	H28	1.094164
C11	H29	1.090686
C11	H31	1.091586
C11	H30	1.091523
C12	C13	1.454388
C13	H32	1.079086
C13	C14	1.342007
C14	H33	1.079805

Solvation input


CPCM Dielectric	-0.02459624Eh
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	-958.85682959	Eh
Nuclear Repulsion	1009.98413754	Eh
Electronic Energy	-1968.84096713	Eh
One Electron Energy	-3314.83402081	Eh
Two Electron Energy	1345.99305368	Eh
Potential Energy	-1914.37678923	Eh
Kinetic Energy	955.51995964	Eh
Virial Ratio	2.00349220
Dispersion correction	-0.013151886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.92016	-33.33886	-1.41870
y	-3.04765	2.05160	-0.99606
z	2.89235	-1.39483	1.49751
μ [Debye]			5.82254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85682959	Eh
Final Single Point Energy	-958.86998147
CPCM Dielectric	-0.02459624	Eh
Nuclear Repulsion	1009.98413754	Eh
Dispersion correction	-0.013151886	Eh

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