Pyridaben_CONF10_octanol

Title:	Pyridaben_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346100
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_CONF10_octanol
Cl	0.073819	-0.710012	-2.461803
S	-0.365667	-3.422911	-0.687989
O	-1.370728	1.522610	-1.361891
N	-2.540469	0.391340	0.252559
N	-2.807724	-0.727452	0.905204
C	3.242756	2.039957	0.281509
C	-3.253916	1.615699	0.752699
C	2.640375	0.656041	0.492444
C	4.746255	2.000062	0.579296
C	3.017661	2.452715	-1.179359
C	2.603408	3.095522	1.182985
C	-4.228496	1.219151	1.858114
C	-4.061721	2.249064	-0.381637
C	-2.233345	2.590363	1.341708
C	1.576873	0.418127	1.356957
C	3.134559	-0.436812	-0.227955
C	1.482769	-1.915245	0.725605
C	1.009332	-0.845446	1.473809
C	2.566592	-1.692516	-0.120931
C	-1.643142	0.477036	-0.794880
C	0.778946	-3.231799	0.754192
C	-1.251370	-1.919968	-0.451152
C	-1.016417	-0.789524	-1.156949
C	-2.211327	-1.824498	0.591036
H	5.191613	2.986795	0.433262
H	4.937249	1.700406	1.611794
H	5.279017	1.305059	-0.071491
H	1.953628	2.463256	-1.427496
H	3.413585	3.454589	-1.361426
H	3.512146	1.774460	-1.876880
H	3.074726	4.064066	1.006223
H	1.536211	3.216981	0.986286
H	2.727215	2.863879	2.242808
H	-4.991246	0.520817	1.514221
H	-4.736763	2.126162	2.186894
H	-3.732995	0.786674	2.726192
H	-4.736528	1.519830	-0.833445
H	-3.444188	2.679357	-1.164644
H	-4.674172	3.051771	0.030380
H	-2.761592	3.447155	1.761733
H	-1.528156	2.969079	0.605914
H	-1.671144	2.119622	2.150556
H	1.160017	1.221175	1.949481
H	3.967367	-0.304527	-0.908221
H	0.174549	-0.989375	2.150503
H	2.957532	-2.507582	-0.719318
H	1.465725	-4.074218	0.657811
H	0.207626	-3.367976	1.672114
H	-2.479477	-2.696546	1.173093

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	1.702228
S2	C22	1.760511
S2	C21	1.851094
O3	C20	1.220220
N4	C20	1.381907
N4	N5	1.322523
N4	C7	1.502731
N5	C24	1.287595
C6	C10	1.534657
C6	C9	1.533225
C6	C11	1.528281
C6	C8	1.524001
C7	C12	1.526106
C7	C14	1.529205
C7	C13	1.529843
C8	C16	1.399114
C8	C15	1.391051
C9	H26	1.091936
C9	H25	1.092388
C9	H27	1.091049
C10	H28	1.092634
C10	H29	1.092546
C10	H30	1.091366
C11	H33	1.091884
C11	H32	1.091949
C11	H31	1.091542
C12	H35	1.090459
C12	H36	1.089090
C12	H34	1.089826
C13	H38	1.086093
C13	H39	1.090501
C13	H37	1.091456
C14	H41	1.087249
C14	H40	1.090669
C14	H42	1.091743
C15	H43	1.081545
C15	C18	1.390099
C16	H44	1.083435
C16	C19	1.382329
C17	C18	1.388676
C17	C21	1.493151
C17	C19	1.393163
C18	H45	1.084202
C19	H46	1.084082
C20	C23	1.458785
C21	H48	1.089739
C21	H47	1.091157
C22	C24	1.420137
C22	C23	1.353239
C24	H49	1.082203

Solvation input


CPCM Dielectric	-0.02385254Eh
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	-1782.30645442	Eh
Nuclear Repulsion	2559.41288618	Eh
Electronic Energy	-4341.71934060	Eh
One Electron Energy	-7530.80968282	Eh
Two Electron Energy	3189.09034222	Eh
Potential Energy	-3559.03414448	Eh
Kinetic Energy	1776.72769006	Eh
Virial Ratio	2.00313991
Dispersion correction	-0.030898943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22580	-7.42518	-0.19939
y	30.17805	-30.72997	-0.55192
z	19.59090	-17.84907	1.74183
μ [Debye]			4.67191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30645442	Eh
Final Single Point Energy	-1782.33735336
CPCM Dielectric	-0.02385254	Eh
Nuclear Repulsion	2559.41288618	Eh
Dispersion correction	-0.030898943	Eh

Report data

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