octhilinone_CONF459_water

Title:	octhilinone_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380018
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_CONF459_water
S	-2.812584	-0.241417	0.952651
O	-1.009202	0.944167	-2.135006
N	-2.031760	-0.358594	-0.546349
C	0.963303	-0.599463	0.860426
C	0.801514	-1.553808	-0.321359
C	2.170880	0.324675	0.742707
C	-0.512546	-2.338899	-0.328188
C	3.511701	-0.399202	0.674456
C	-1.662189	-1.665566	-1.064457
C	4.717883	0.531732	0.759884
C	4.816368	1.519562	-0.394108
C	-1.615637	0.838952	-1.070982
C	-2.021326	1.907585	-0.172726
C	-2.651305	1.462672	0.926179
H	1.039440	-1.187029	1.781500
H	0.071290	0.019700	0.979657
H	1.628697	-2.266801	-0.308101
H	0.902881	-1.000719	-1.260630
H	2.179539	1.002996	1.602380
H	2.041763	0.959079	-0.140129
H	-0.811732	-2.582691	0.696195
H	-0.366903	-3.299164	-0.828109
H	3.578053	-0.981657	-0.250045
H	3.564372	-1.124568	1.493264
H	-2.545567	-2.305951	-1.050901
H	-1.402488	-1.518284	-2.112060
H	4.684401	1.079676	1.706723
H	5.629259	-0.071161	0.791961
H	5.724417	2.119966	-0.323676
H	4.839343	1.002240	-1.355704
H	3.973603	2.211739	-0.414713
H	-1.818561	2.946149	-0.384942
H	-3.053751	2.046862	1.740813

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	1.711909
S1	N3	1.694231
O2	C12	1.229220
N3	C9	1.453683
N3	C12	1.372048
C4	H15	1.095175
C4	C6	1.525166
C4	C5	1.527601
C4	H16	1.092367
C5	H18	1.094720
C5	C7	1.530741
C5	H17	1.092139
C6	C8	1.525273
C6	H19	1.095095
C6	H20	1.094778
C7	H21	1.094672
C7	H22	1.092356
C7	C9	1.522218
C8	C10	1.526044
C8	H23	1.094696
C8	H24	1.095161
C9	H26	1.089316
C9	H25	1.091161
C10	H27	1.094471
C10	C11	1.522237
C10	H28	1.093213
C11	H29	1.090871
C11	H30	1.092162
C11	H31	1.090773
C12	C13	1.453762
C13	C14	1.342540
C13	H32	1.079243
C14	H33	1.080217

Solvation input


CPCM Dielectric	-0.02538645Eh
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	-958.85264059	Eh
Nuclear Repulsion	1039.10879722	Eh
Electronic Energy	-1997.96143781	Eh
One Electron Energy	-3373.01071160	Eh
Two Electron Energy	1375.04927379	Eh
Potential Energy	-1914.37074010	Eh
Kinetic Energy	955.51809951	Eh
Virial Ratio	2.00348977
Dispersion correction	-0.014614650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.26471	-29.16184	-0.89713
y	-2.72399	2.00273	-0.72125
z	2.28361	-0.31591	1.96769
μ [Debye]			5.79445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85264059	Eh
Final Single Point Energy	-958.86725524
CPCM Dielectric	-0.02538645	Eh
Nuclear Repulsion	1039.10879722	Eh
Dispersion correction	-0.014614650	Eh

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