Pyridaben_CONF118_octanol

Title:	Pyridaben_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346085
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_CONF118_octanol
Cl	-2.243424	-2.294480	-2.214955
S	-0.026303	-3.080420	-0.139846
O	-3.695034	0.108325	-1.481187
N	-2.590268	0.552434	0.478788
N	-1.685709	0.221169	1.380154
C	4.225255	2.248188	-0.165238
C	-3.379174	1.797468	0.776631
C	3.517060	0.936014	0.150975
C	5.535196	1.957501	-0.907567
C	3.315166	3.103682	-1.055036
C	4.552656	3.048160	1.094586
C	-2.874231	2.416909	2.076754
C	-4.854296	1.440179	0.959767
C	-3.174343	2.817418	-0.344052
C	3.192784	0.541287	1.444318
C	3.144199	0.077264	-0.888378
C	2.133799	-1.483272	0.648907
C	2.510952	-0.645731	1.688567
C	2.467615	-1.105050	-0.649618
C	-2.837952	-0.188895	-0.663477
C	1.403348	-2.761682	0.942416
C	-1.024737	-1.672084	0.092692
C	-1.983745	-1.348721	-0.813064
C	-0.939822	-0.817189	1.227959
H	6.051259	2.889512	-1.148659
H	6.210927	1.352557	-0.299588
H	5.368238	1.426718	-1.846001
H	3.086089	2.612756	-2.002144
H	2.368107	3.323833	-0.558147
H	3.796259	4.055997	-1.289354
H	5.056654	3.976676	0.820497
H	3.656346	3.321403	1.654917
H	5.219185	2.505670	1.767965
H	-3.005080	1.761650	2.936773
H	-3.460214	3.318520	2.257508
H	-1.826431	2.710684	2.024231
H	-5.325138	1.077783	0.049929
H	-5.397065	2.331456	1.277040
H	-4.978076	0.685349	1.738303
H	-3.656549	3.753775	-0.060456
H	-3.600469	2.505777	-1.293322
H	-2.113222	3.025631	-0.491824
H	3.455481	1.159370	2.291986
H	3.377408	0.335877	-1.914217
H	2.264889	-0.913048	2.710109
H	2.186809	-1.732213	-1.487446
H	2.038425	-3.630894	0.752157
H	1.108518	-2.821778	1.990475
H	-0.248783	-1.009612	2.035006

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	1.710904
S2	C21	1.821205
S2	C22	1.741940
O3	C20	1.221302
N4	N5	1.319251
N4	C20	1.384083
N4	C7	1.503726
N5	C24	1.287516
C6	C11	1.527843
C6	C9	1.533459
C6	C10	1.533582
C6	C8	1.524248
C7	C13	1.528784
C7	C14	1.529112
C7	C12	1.526104
C8	C16	1.398832
C8	C15	1.390576
C9	H27	1.090992
C9	H25	1.092287
C9	H26	1.091883
C10	H29	1.091918
C10	H30	1.092364
C10	H28	1.091100
C11	H31	1.091458
C11	H33	1.091786
C11	H32	1.091789
C12	H34	1.089091
C12	H36	1.089471
C12	H35	1.090390
C13	H37	1.086659
C13	H38	1.090704
C13	H39	1.091425
C14	H42	1.091406
C14	H40	1.090740
C14	H41	1.086194
C15	C18	1.390527
C15	H43	1.081470
C16	H44	1.083334
C16	C19	1.382982
C17	C21	1.501346
C17	C18	1.387304
C17	C19	1.393073
C18	H45	1.084229
C19	H46	1.083578
C20	C23	1.448186
C21	H47	1.093184
C21	H48	1.090396
C22	C23	1.358180
C22	C24	1.423688
C24	H49	1.079762

Solvation input


CPCM Dielectric	-0.02562391Eh
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	-1782.31257261	Eh
Nuclear Repulsion	2421.57195044	Eh
Electronic Energy	-4203.88452305	Eh
One Electron Energy	-7254.46096673	Eh
Two Electron Energy	3050.57644368	Eh
Potential Energy	-3559.03663858	Eh
Kinetic Energy	1776.72406597	Eh
Virial Ratio	2.00314540
Dispersion correction	-0.025369115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12453	-21.10019	2.02434
y	39.13558	-38.63538	0.50020
z	14.21653	-12.17310	2.04343
μ [Debye]			7.42090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31257261	Eh
Final Single Point Energy	-1782.33794173
CPCM Dielectric	-0.02562391	Eh
Nuclear Repulsion	2421.57195044	Eh
Dispersion correction	-0.025369115	Eh

Report data

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