pyridate_CONF334_octanol

Title:	pyridate_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375716
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF334_octanol
Cl	-6.103195	-1.463031	-0.310223
S	0.982692	-1.931151	1.499426
O	-1.078465	-1.462433	0.148333
O	-0.754375	0.064850	1.769684
N	-3.341849	1.022729	-1.191115
N	-4.502205	0.441825	-1.001775
C	3.811106	1.843509	1.168319
C	5.012825	1.113430	0.570311
C	2.615478	0.956536	1.511332
C	4.693701	0.321301	-0.692569
C	2.968163	-0.199074	2.436188
C	5.908827	-0.335074	-1.341088
C	1.786316	-1.046858	2.874823
C	6.597477	-1.370516	-0.462055
C	-0.402106	-0.917738	1.189571
C	-2.225800	-0.835595	-0.250214
C	-2.207627	0.428512	-0.858885
C	-0.964446	1.165169	-1.150083
C	0.098061	0.544714	-1.805056
C	-0.863820	2.509807	-0.799271
C	-3.423192	-1.467278	-0.064212
C	1.243656	1.265701	-2.107573
C	0.288930	3.221688	-1.091100
C	1.343961	2.602436	-1.748157
C	-4.543985	-0.759658	-0.484403
H	3.477176	2.619076	0.471985
H	4.135262	2.370736	2.071220
H	5.451667	0.454026	1.324457
H	5.788091	1.851962	0.340690
H	2.170290	0.569040	0.590216
H	1.844352	1.575243	1.979854
H	4.222400	0.989712	-1.420582
H	3.951096	-0.453360	-0.472111
H	3.713398	-0.848417	1.969355
H	3.433116	0.188112	3.349114
H	5.591757	-0.813415	-2.272058
H	6.630366	0.436028	-1.629270
H	2.111907	-1.831103	3.559289
H	1.027741	-0.461414	3.394479
H	7.060630	-0.922274	0.418039
H	7.386037	-1.889523	-1.009441
H	5.890968	-2.126848	-0.111723
H	0.027009	-0.491256	-2.111309
H	-1.683886	2.996907	-0.287436
H	-3.490983	-2.443862	0.396287
H	2.057552	0.780018	-2.629274
H	0.361838	4.263415	-0.806829
H	2.240265	3.162229	-1.982559

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.719363
S2	C13	1.821950
S2	C15	1.743755
O3	C16	1.366800
O3	C15	1.355851
O4	C15	1.194196
N5	C17	1.322849
N5	N6	1.311383
N6	C25	1.308809
C7	C8	1.527991
C7	H27	1.094658
C7	C9	1.527712
C7	H26	1.094484
C8	C10	1.524524
C8	H28	1.093678
C8	H29	1.095077
C9	H30	1.093984
C9	C11	1.521571
C9	H31	1.094051
C10	H32	1.094943
C10	C12	1.525758
C10	H33	1.095520
C11	H35	1.095230
C11	H34	1.093140
C11	C13	1.519178
C12	C14	1.522852
C12	H36	1.093640
C12	H37	1.094653
C13	H39	1.090056
C13	H38	1.090662
C14	H42	1.092669
C14	H41	1.091250
C14	H40	1.090870
C16	C17	1.403131
C16	C21	1.366517
C17	C18	1.474096
C18	C19	1.393871
C18	C20	1.393286
C19	C22	1.386985
C19	H43	1.082623
C20	C23	1.385919
C20	H44	1.082474
C21	H45	1.081837
C21	C25	1.390490
C22	H46	1.081890
C22	C24	1.387841
C23	H47	1.082276
C23	C24	1.388628
C24	H48	1.082439

Solvation input


CPCM Dielectric	-0.02532510Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33054032	Eh
Nuclear Repulsion	2519.86269406	Eh
Electronic Energy	-4376.19323438	Eh
One Electron Energy	-7551.87068878	Eh
Two Electron Energy	3175.67745440	Eh
Potential Energy	-3706.93585981	Eh
Kinetic Energy	1850.60531949	Eh
Virial Ratio	2.00309370
Dispersion correction	-0.027898154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.36511	-73.80279	2.56233
y	11.20401	-12.44633	-1.24232
z	4.94073	-3.99447	0.94625
μ [Debye]			7.62720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33054032	Eh
Final Single Point Energy	-1856.35843847
CPCM Dielectric	-0.0253251	Eh
Nuclear Repulsion	2519.86269406	Eh
Dispersion correction	-0.027898154	Eh

Report data

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