Pyridaben_CONF103_octanol

Title:	Pyridaben_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346099
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_CONF103_octanol
Cl	-1.763612	-2.309030	2.635695
S	0.018593	-3.034859	0.162286
O	-3.406611	0.045838	2.210512
N	-2.694061	0.541678	0.087636
N	-1.969211	0.241534	-0.972213
C	4.283492	2.241668	-0.756184
C	-3.555334	1.767927	-0.040664
C	3.494311	0.939474	-0.837460
C	5.439327	2.198190	-1.762472
C	3.355057	3.413895	-1.098547
C	4.867329	2.479688	0.635362
C	-3.307154	2.420897	-1.397893
C	-3.180150	2.778497	1.044087
C	-5.028256	1.367804	0.036453
C	2.886059	0.568889	-2.037769
C	3.330604	0.080921	0.247663
C	1.976243	-1.439919	-1.051419
C	2.141444	-0.594326	-2.144109
C	2.586298	-1.086416	0.145155
C	-2.706005	-0.217248	1.245558
C	1.180464	-2.705140	-1.198829
C	-1.033024	-1.646544	0.140996
C	-1.805899	-1.351098	1.218270
C	-1.184402	-0.779482	-0.977799
H	6.015074	3.125548	-1.721059
H	6.122448	1.374336	-1.546549
H	5.088372	2.078385	-2.788620
H	3.899681	4.359454	-1.048995
H	2.940711	3.330318	-2.104382
H	2.518864	3.475958	-0.399272
H	5.416498	3.422866	0.647688
H	4.093523	2.546630	1.402514
H	5.566902	1.694696	0.929161
H	-3.575872	1.776731	-2.233592
H	-2.274170	2.741288	-1.527807
H	-3.936485	3.309555	-1.450794
H	-3.719735	3.707811	0.859595
H	-2.113621	3.006751	1.011496
H	-3.431422	2.448466	2.047616
H	-5.315475	0.977401	1.008943
H	-5.267409	0.620190	-0.721638
H	-5.644856	2.245406	-0.161467
H	2.981726	1.199621	-2.913267
H	3.781221	0.312171	1.203245
H	1.677775	-0.843437	-3.091904
H	2.476103	-1.717874	1.018782
H	0.664707	-2.744012	-2.158691
H	1.832167	-3.582474	-1.167204
H	-0.654007	-0.945523	-1.903209

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	1.711291
S2	C21	1.819696
S2	C22	1.741772
O3	C20	1.221147
N4	N5	1.318626
N4	C20	1.384520
N4	C7	1.503974
N5	C24	1.287800
C6	C11	1.527717
C6	C10	1.534053
C6	C9	1.533121
C6	C8	1.524835
C7	C14	1.528249
C7	C13	1.529281
C7	C12	1.526445
C8	C16	1.393343
C8	C15	1.395724
C9	H27	1.091101
C9	H25	1.092334
C9	H26	1.091793
C10	H28	1.092315
C10	H29	1.091042
C10	H30	1.091813
C11	H33	1.091757
C11	H31	1.091478
C11	H32	1.091686
C12	H34	1.088831
C12	H35	1.089304
C12	H36	1.090215
C13	H39	1.085877
C13	H38	1.091167
C13	H37	1.090327
C14	H40	1.086575
C14	H42	1.090666
C14	H41	1.091248
C15	H43	1.083269
C15	C18	1.385218
C16	H44	1.081512
C16	C19	1.388227
C17	C21	1.501925
C17	C19	1.388856
C17	C18	1.391506
C18	H45	1.084140
C19	H46	1.083562
C20	C23	1.447947
C21	H48	1.093358
C21	H47	1.090345
C22	C23	1.358361
C22	C24	1.423522
C24	H49	1.079478

Solvation input


CPCM Dielectric	-0.02558086Eh
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	-1782.31262624	Eh
Nuclear Repulsion	2411.71863502	Eh
Electronic Energy	-4194.03126126	Eh
One Electron Energy	-7234.73499124	Eh
Two Electron Energy	3040.70372998	Eh
Potential Energy	-3559.03897720	Eh
Kinetic Energy	1776.72635096	Eh
Virial Ratio	2.00314414
Dispersion correction	-0.025177408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09337	-18.50071	1.59266
y	39.00211	-38.44789	0.55422
z	-19.37610	16.90830	-2.46780
μ [Debye]			7.59728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31262624	Eh
Final Single Point Energy	-1782.33780365
CPCM Dielectric	-0.02558086	Eh
Nuclear Repulsion	2411.71863502	Eh
Dispersion correction	-0.025177408	Eh

Report data

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