octhilinone_CONF97_water

Title:	octhilinone_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379955
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_CONF97_water
S	-0.939360	1.487576	-0.936631
O	-3.340939	-1.016066	0.526590
N	-1.740321	0.004404	-0.759512
C	1.725792	-2.307169	0.784702
C	0.310158	-1.883570	0.398756
C	2.809428	-1.267088	0.504913
C	0.154380	-1.567944	-1.081801
C	2.588974	0.061704	1.218854
C	-1.258054	-1.165415	-1.476316
C	3.718896	1.067413	1.019472
C	3.873418	1.535998	-0.420421
C	-2.693915	-0.015931	0.224733
C	-2.788246	1.310464	0.811828
C	-1.914548	2.182647	0.286741
H	1.978466	-3.232118	0.257165
H	1.736713	-2.554151	1.850702
H	0.013100	-1.018333	0.998670
H	-0.385201	-2.684230	0.667084
H	2.893444	-1.104639	-0.573290
H	3.774796	-1.679476	0.815991
H	0.416364	-2.445946	-1.678867
H	0.853675	-0.783364	-1.385528
H	2.463014	-0.129253	2.289791
H	1.652699	0.519039	0.880857
H	-1.961924	-1.967963	-1.259963
H	-1.314596	-0.972169	-2.548841
H	3.533818	1.935956	1.657150
H	4.661198	0.632271	1.367182
H	4.165166	0.725184	-1.089057
H	2.937604	1.952603	-0.799984
H	4.635265	2.312058	-0.504372
H	-3.490891	1.544519	1.596281
H	-1.778873	3.222051	0.546536

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	1.711945
S1	N3	1.694907
O2	C12	1.228832
N3	C12	1.370581
N3	C9	1.454258
C4	C6	1.527847
C4	H15	1.094381
C4	H16	1.094292
C4	C5	1.527223
C5	H18	1.093883
C5	H17	1.093972
C5	C7	1.521820
C6	H20	1.094883
C6	H19	1.093604
C6	C8	1.524467
C7	H22	1.093997
C7	H21	1.093623
C7	C9	1.520737
C8	H24	1.095449
C8	H23	1.095097
C8	C10	1.525755
C9	H26	1.091261
C9	H25	1.089185
C10	C11	1.522084
C10	H28	1.094616
C10	H27	1.093277
C11	H29	1.090693
C11	H30	1.092417
C11	H31	1.090746
C12	C13	1.453583
C13	C14	1.341554
C13	H32	1.078823
C14	H33	1.079936

Solvation input


CPCM Dielectric	-0.02602148Eh
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	-958.85481158	Eh
Nuclear Repulsion	1048.32848195	Eh
Electronic Energy	-2007.18329354	Eh
One Electron Energy	-3390.97464740	Eh
Two Electron Energy	1383.79135386	Eh
Potential Energy	-1914.38486435	Eh
Kinetic Energy	955.53005276	Eh
Virial Ratio	2.00347949
Dispersion correction	-0.014828067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.30987	-23.71599	1.59388
y	-5.52497	6.98555	1.46058
z	3.08161	-3.79924	-0.71763
μ [Debye]			5.78991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85481158	Eh
Final Single Point Energy	-958.86963965
CPCM Dielectric	-0.02602148	Eh
Nuclear Repulsion	1048.32848195	Eh
Dispersion correction	-0.014828067	Eh

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