octhilinone_CONF146_octanol

Title:	octhilinone_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380251
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_CONF146_octanol
S	-2.975038	-0.804497	-0.837416
O	-1.350872	2.223990	0.702623
N	-2.113334	0.097729	0.307920
C	1.940705	-1.695569	-0.045304
C	0.766610	-0.777671	0.272836
C	2.991759	-1.059083	-0.952134
C	-0.343288	-1.486471	1.036112
C	3.656848	0.201298	-0.404444
C	-1.489828	-0.569489	1.437332
C	4.425030	-0.008290	0.894871
C	5.171792	1.239373	1.341551
C	-1.964468	1.428808	0.002025
C	-2.650953	1.692981	-1.254667
C	-3.212768	0.599028	-1.790577
H	1.563810	-2.598238	-0.537406
H	2.400581	-2.038672	0.886957
H	0.371204	-0.372124	-0.664752
H	1.106087	0.083057	0.856953
H	2.525913	-0.822030	-1.914405
H	3.766644	-1.801419	-1.170275
H	0.054793	-1.922514	1.957090
H	-0.723855	-2.328173	0.447679
H	2.911167	0.990659	-0.262551
H	4.346262	0.584385	-1.164152
H	-1.131491	0.220305	2.097099
H	-2.252232	-1.123301	1.989253
H	3.741985	-0.320148	1.690460
H	5.134723	-0.832386	0.766626
H	4.487808	2.073797	1.510933
H	5.716736	1.070229	2.271840
H	5.897604	1.559051	0.590717
H	-2.684227	2.677735	-1.695500
H	-3.773494	0.525665	-2.711031

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	1.693617
S1	C14	1.713159
O2	C12	1.224603
N3	C12	1.373865
N3	C9	1.452416
C4	H16	1.094676
C4	C6	1.527144
C4	H15	1.095000
C4	C5	1.523893
C5	H18	1.094207
C5	C7	1.522124
C5	H17	1.095393
C6	H20	1.095032
C6	H19	1.095067
C6	C8	1.526718
C7	C9	1.521968
C7	H21	1.093985
C7	H22	1.095238
C8	C10	1.523893
C8	H24	1.095082
C8	H23	1.095109
C9	H26	1.092055
C9	H25	1.089712
C10	C11	1.521131
C10	H27	1.093969
C10	H28	1.095101
C11	H31	1.092130
C11	H30	1.091335
C11	H29	1.092148
C12	C13	1.456133
C13	C14	1.341480
C13	H32	1.079436
C14	H33	1.080292

Solvation input


CPCM Dielectric	-0.02044975Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86465071	Eh
Nuclear Repulsion	1012.80136320	Eh
Electronic Energy	-1971.66601391	Eh
One Electron Energy	-3320.22101678	Eh
Two Electron Energy	1348.55500287	Eh
Potential Energy	-1914.37900792	Eh
Kinetic Energy	955.51435722	Eh
Virial Ratio	2.00350627
Dispersion correction	-0.013261864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.55169	-32.33031	-0.77862
y	-4.17421	2.46131	-1.71289
z	4.66367	-5.61316	-0.94949
μ [Debye]			5.35698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86465071	Eh
Final Single Point Energy	-958.87791257
CPCM Dielectric	-0.02044975	Eh
Nuclear Repulsion	1012.8013632	Eh
Dispersion correction	-0.013261864	Eh

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