Pyridaben_CONF119_octanol

Title:	Pyridaben_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346084
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF119_octanol
Cl	-2.614761	-2.265365	-1.880936
S	-0.096910	-3.146758	-0.221833
O	-3.831855	0.173789	-0.895769
N	-2.407552	0.544446	0.864230
N	-1.390473	0.158757	1.611926
C	4.039224	2.287075	-0.664768
C	-3.070916	1.827632	1.281326
C	3.399308	0.930618	-0.390110
C	5.529278	2.229148	-0.306285
C	3.911027	2.704198	-2.129143
C	3.349693	3.350933	0.199680
C	-4.518968	1.550036	1.685210
C	-2.981266	2.844713	0.142923
C	-2.339268	2.406637	2.489380
C	2.789001	0.161943	-1.378701
C	3.394590	0.415284	0.907316
C	2.164688	-1.544966	0.212506
C	2.182660	-1.053071	-1.085820
C	2.787290	-0.793039	1.204753
C	-2.869532	-0.170345	-0.227056
C	1.513350	-2.849760	0.574312
C	-1.014173	-1.727574	0.204892
C	-2.097834	-1.359025	-0.525297
C	-0.720925	-0.904060	1.328791
H	5.689891	1.979156	0.743552
H	6.054639	1.485947	-0.909191
H	6.002792	3.196871	-0.486776
H	4.374765	3.681392	-2.275399
H	4.409965	2.006130	-2.804087
H	2.869064	2.791074	-2.443507
H	2.283061	3.414655	-0.024909
H	3.452035	3.145135	1.266141
H	3.787332	4.334432	0.015062
H	-4.958179	2.464768	2.084720
H	-4.563526	0.792635	2.469882
H	-5.140705	1.222946	0.855899
H	-3.553171	2.558893	-0.735762
H	-1.943619	3.003762	-0.156196
H	-3.372847	3.800818	0.492823
H	-1.297513	2.644640	2.275850
H	-2.370491	1.750915	3.358423
H	-2.841861	3.336214	2.758565
H	2.766823	0.504086	-2.404455
H	3.860565	0.967976	1.714051
H	1.706307	-1.608188	-1.885259
H	2.789417	-1.151368	2.227918
H	2.108923	-3.697862	0.225793
H	1.427257	-2.960130	1.655467
H	0.076757	-1.144732	2.015724

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	C23	1.710679
S2	C21	1.820712
S2	C22	1.742857
O3	C20	1.221340
N4	N5	1.319945
N4	C20	1.383928
N4	C7	1.503525
N5	C24	1.287649
C6	C10	1.528012
C6	C9	1.533664
C6	C11	1.534444
C6	C8	1.524764
C7	C12	1.528737
C7	C13	1.529200
C7	C14	1.526417
C8	C15	1.393071
C8	C16	1.396032
C9	H25	1.091078
C9	H27	1.092374
C9	H26	1.091718
C10	H30	1.091815
C10	H28	1.091491
C10	H29	1.091690
C11	H32	1.090947
C11	H31	1.091881
C11	H33	1.092191
C12	H36	1.086877
C12	H34	1.090527
C12	H35	1.091491
C13	H38	1.091549
C13	H39	1.090827
C13	H37	1.086672
C14	H41	1.089120
C14	H40	1.089722
C14	H42	1.090492
C15	C18	1.389132
C15	H43	1.081538
C16	H44	1.083246
C16	C19	1.384676
C17	C21	1.502542
C17	C19	1.391970
C17	C18	1.388501
C18	H45	1.083591
C19	H46	1.084099
C20	C23	1.448249
C21	H47	1.093366
C21	H48	1.090179
C22	C23	1.357691
C22	C24	1.423839
C24	H49	1.079859

Solvation input


CPCM Dielectric	-0.02551984Eh
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	-1782.31218262	Eh
Nuclear Repulsion	2432.27225202	Eh
Electronic Energy	-4214.58443464	Eh
One Electron Energy	-7275.85997672	Eh
Two Electron Energy	3061.27554208	Eh
Potential Energy	-3559.03041080	Eh
Kinetic Energy	1776.71822818	Eh
Virial Ratio	2.00314848
Dispersion correction	-0.025659379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.65107	-23.28785	2.36322
y	39.63735	-39.18655	0.45080
z	12.00624	-10.26609	1.74015
μ [Debye]			7.54710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31218262	Eh
Final Single Point Energy	-1782.337842
CPCM Dielectric	-0.02551984	Eh
Nuclear Repulsion	2432.27225202	Eh
Dispersion correction	-0.025659379	Eh

Report data

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