Pyridaben_CONF27_octanol

Title:	Pyridaben_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346042
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_CONF27_octanol
Cl	-2.080796	-2.731083	-1.545146
S	-0.048279	-3.297213	0.961867
O	-3.067510	-0.023231	-1.536598
N	-2.055206	0.683671	0.395794
N	-1.287951	0.440773	1.444689
C	3.245441	2.416201	0.019191
C	-2.587970	2.086620	0.297087
C	2.791620	0.963906	-0.078441
C	3.851756	2.862378	-1.316909
C	2.027285	3.290974	0.344074
C	4.292916	2.626455	1.111439
C	-2.068998	2.741725	-0.983658
C	-2.086482	2.903641	1.485202
C	-4.115926	2.061192	0.347823
C	3.232172	-0.028039	0.796405
C	1.878438	0.584449	-1.064316
C	1.848771	-1.697370	-0.271143
C	2.765225	-1.332334	0.707320
C	1.419204	-0.718742	-1.164213
C	-2.359083	-0.255449	-0.571173
C	1.265145	-3.070986	-0.316621
C	-0.930853	-1.795668	0.701397
C	-1.746053	-1.559724	-0.351901
C	-0.748643	-0.716919	1.607573
H	3.139704	2.790016	-2.140228
H	4.174094	3.904396	-1.258677
H	4.724660	2.261242	-1.579300
H	1.569724	2.994587	1.290299
H	2.319520	4.340035	0.430580
H	1.261030	3.228474	-0.430662
H	4.591024	3.676207	1.136953
H	3.913905	2.376144	2.104160
H	5.195803	2.038029	0.936159
H	-2.459755	2.287026	-1.890136
H	-0.978385	2.708341	-1.022676
H	-2.365406	3.791279	-0.988891
H	-1.000160	2.987838	1.511219
H	-2.422056	2.506837	2.442787
H	-2.492940	3.910495	1.383719
H	-4.466396	1.558820	1.251093
H	-4.568206	1.576482	-0.513286
H	-4.485033	3.087140	0.377328
H	3.948526	0.204203	1.572845
H	1.507540	1.315614	-1.772572
H	3.116997	-2.071316	1.418320
H	0.714561	-0.976198	-1.946618
H	0.849015	-3.303121	-1.296008
H	1.999307	-3.840200	-0.073580
H	-0.123993	-0.836272	2.482427

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	1.705277
S2	C22	1.761085
S2	C21	1.846833
O3	C20	1.219770
N4	C20	1.381779
N4	N5	1.322067
N4	C7	1.503944
N5	C24	1.287492
C6	C10	1.534497
C6	C9	1.533576
C6	C11	1.527880
C6	C8	1.524679
C7	C14	1.529010
C7	C12	1.529314
C7	C13	1.526640
C8	C16	1.396366
C8	C15	1.394058
C9	H27	1.091868
C9	H26	1.092289
C9	H25	1.090921
C10	H29	1.092435
C10	H28	1.092039
C10	H30	1.091453
C11	H32	1.091696
C11	H31	1.091558
C11	H33	1.091867
C12	H36	1.090618
C12	H35	1.091821
C12	H34	1.086805
C13	H38	1.089510
C13	H37	1.089891
C13	H39	1.090533
C14	H41	1.086743
C14	H42	1.090724
C14	H40	1.091377
C15	H43	1.081646
C15	C18	1.388222
C16	C19	1.385345
C16	H44	1.083418
C17	C19	1.392772
C17	C21	1.493154
C17	C18	1.389435
C18	H45	1.084140
C19	H46	1.083957
C20	C23	1.457745
C21	H47	1.089151
C21	H48	1.090758
C22	C24	1.420583
C22	C23	1.352648
C24	H49	1.081574

Solvation input


CPCM Dielectric	-0.02214869Eh
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	-1782.30759623	Eh
Nuclear Repulsion	2534.01006843	Eh
Electronic Energy	-4316.31766466	Eh
One Electron Energy	-7479.25368651	Eh
Two Electron Energy	3162.93602186	Eh
Potential Energy	-3559.03189029	Eh
Kinetic Energy	1776.72429406	Eh
Virial Ratio	2.00314247
Dispersion correction	-0.030619047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88313	-18.38065	1.50247
y	44.12873	-43.19024	0.93849
z	5.47054	-4.49825	0.97229
μ [Debye]			5.13642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30759623	Eh
Final Single Point Energy	-1782.33821528
CPCM Dielectric	-0.02214869	Eh
Nuclear Repulsion	2534.01006843	Eh
Dispersion correction	-0.030619047	Eh

Report data

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