Pyridaben_CONF36_octanol

Title:	Pyridaben_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346035
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_CONF36_octanol
Cl	0.090234	-0.314678	-2.275664
S	-0.391515	-3.267242	-0.950647
O	-1.463573	1.715477	-0.957930
N	-2.672892	0.351353	0.429759
N	-2.930758	-0.849963	0.921309
C	3.530337	1.929375	0.201228
C	-3.463242	1.480032	1.033749
C	2.907011	0.542928	0.318147
C	2.467390	2.900407	-0.330618
C	4.010362	2.404041	1.577439
C	4.721868	1.950777	-0.754533
C	-4.249782	2.204116	-0.059405
C	-2.515934	2.424186	1.774784
C	-4.463921	0.918299	2.040249
C	3.357626	-0.557005	-0.409922
C	1.810180	0.345402	1.158886
C	1.598481	-1.959667	0.469795
C	2.711986	-1.782832	-0.341154
C	1.170158	-0.880013	1.238614
C	-1.728585	0.597723	-0.546790
C	0.817678	-3.230606	0.447528
C	-1.288902	-1.817228	-0.514029
C	-1.048647	-0.594550	-1.043177
C	-2.287559	-1.880537	0.494600
H	2.886603	3.903224	-0.440430
H	2.096007	2.586841	-1.308260
H	1.608298	2.976892	0.338000
H	4.776521	1.739577	1.982081
H	4.443915	3.404040	1.505251
H	3.197887	2.454262	2.303747
H	4.443553	1.660903	-1.769653
H	5.132266	2.960739	-0.809089
H	5.527660	1.292084	-0.424464
H	-4.908744	2.935724	0.409480
H	-4.877534	1.505434	-0.614981
H	-3.618479	2.737448	-0.764100
H	-3.104064	3.187563	2.285749
H	-1.817079	2.934690	1.117075
H	-1.945327	1.885280	2.533355
H	-3.986208	0.408314	2.875464
H	-5.180381	0.235665	1.584676
H	-5.024525	1.761075	2.445766
H	4.214868	-0.468384	-1.063488
H	1.430127	1.164503	1.757619
H	3.070755	-2.606544	-0.948038
H	0.317255	-0.993005	1.898588
H	1.449600	-4.101911	0.268977
H	0.274575	-3.395890	1.377970
H	-2.549986	-2.828218	0.946372

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	1.701294
S2	C22	1.760250
S2	C21	1.848887
O3	C20	1.220099
N4	C20	1.380602
N4	N5	1.323358
N4	C7	1.504451
N5	C24	1.287582
C6	C10	1.532869
C6	C11	1.527640
C6	C9	1.534803
C6	C8	1.524612
C7	C14	1.526416
C7	C13	1.529036
C7	C12	1.529029
C8	C16	1.396029
C8	C15	1.393912
C9	H25	1.092447
C9	H26	1.091803
C9	H27	1.091302
C10	H29	1.092327
C10	H28	1.091901
C10	H30	1.090945
C11	H31	1.091767
C11	H32	1.091525
C11	H33	1.091844
C12	H36	1.086085
C12	H34	1.090566
C12	H35	1.091281
C13	H38	1.087011
C13	H39	1.091532
C13	H37	1.090746
C14	H42	1.090409
C14	H40	1.088980
C14	H41	1.089427
C15	H43	1.081603
C15	C18	1.387167
C16	H44	1.083443
C16	C19	1.384784
C17	C19	1.392909
C17	C21	1.491789
C17	C18	1.388813
C18	H45	1.084216
C19	H46	1.084332
C20	C23	1.459531
C21	H47	1.091045
C21	H48	1.089955
C22	C24	1.420794
C22	C23	1.353758
C24	H49	1.082158

Solvation input


CPCM Dielectric	-0.02412988Eh
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	-1782.30695083	Eh
Nuclear Repulsion	2541.14226161	Eh
Electronic Energy	-4323.44921244	Eh
One Electron Energy	-7494.26303483	Eh
Two Electron Energy	3170.81382238	Eh
Potential Energy	-3559.03980605	Eh
Kinetic Energy	1776.73285522	Eh
Virial Ratio	2.00313727
Dispersion correction	-0.030123455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.60765	-7.84650	-0.23886
y	26.66761	-27.42945	-0.76184
z	20.01436	-18.43929	1.57507
μ [Debye]			4.48849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30695083	Eh
Final Single Point Energy	-1782.33707429
CPCM Dielectric	-0.02412988	Eh
Nuclear Repulsion	2541.14226161	Eh
Dispersion correction	-0.030123455	Eh

Report data

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