Pyridaben_CONF26_gas

Title:	Pyridaben_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346131
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_CONF26_gas
Cl	-2.145119	-2.703125	-1.343906
S	0.051893	-3.275776	1.015058
O	-3.176800	-0.005600	-1.217008
N	-2.004447	0.697098	0.624085
N	-1.147489	0.460167	1.602669
C	3.222680	2.409359	-0.376382
C	-2.552302	2.091520	0.568359
C	2.761925	0.955887	-0.395480
C	2.030997	3.301120	-0.000917
C	4.340320	2.651717	0.638344
C	3.744921	2.806720	-1.762724
C	-4.071670	2.054418	0.744223
C	-2.152543	2.744272	-0.756820
C	-1.954789	2.916343	1.706119
C	1.783218	0.545735	-1.300152
C	3.262499	-0.007585	0.476667
C	1.811377	-1.707361	-0.436260
C	1.318418	-0.757882	-1.325464
C	2.792249	-1.311546	0.462458
C	-2.387461	-0.240224	-0.327127
C	1.227591	-3.081463	-0.392258
C	-0.844678	-1.774186	0.819986
C	-1.739896	-1.541616	-0.167032
C	-0.593025	-0.695550	1.712991
H	2.332978	4.349565	0.043063
H	1.220669	3.224624	-0.726977
H	1.627097	3.025139	0.974539
H	4.643505	3.699195	0.609524
H	4.023547	2.436583	1.660150
H	5.226028	2.051827	0.422499
H	4.077988	3.846488	-1.760327
H	4.591254	2.185135	-2.057830
H	2.981183	2.712087	-2.534856
H	-4.338896	1.564399	1.681476
H	-4.576924	1.547053	-0.071791
H	-4.448605	3.076793	0.789239
H	-2.608215	2.265117	-1.617844
H	-1.068121	2.728128	-0.877574
H	-2.466791	3.788482	-0.747386
H	-2.373488	3.920723	1.637645
H	-0.871587	3.000221	1.636853
H	-2.201376	2.517341	2.687997
H	1.361774	1.254033	-2.003050
H	4.029839	0.250615	1.192846
H	0.555533	-1.037992	-2.042532
H	3.188107	-2.027123	1.173690
H	0.715444	-3.334812	-1.319778
H	1.986122	-3.843889	-0.208057
H	0.112449	-0.816394	2.523301

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	1.702452
S2	C22	1.759734
S2	C21	1.844061
O3	C20	1.212433
N4	N5	1.322172
N4	C20	1.389272
N4	C7	1.499221
N5	C24	1.286578
C6	C9	1.535031
C6	C11	1.533811
C6	C10	1.528897
C6	C8	1.524874
C7	C12	1.529962
C7	C13	1.530357
C7	C14	1.527040
C8	C15	1.394462
C8	C16	1.392657
C9	H25	1.091954
C9	H27	1.091245
C9	H26	1.090709
C10	H29	1.091199
C10	H28	1.090854
C10	H30	1.091300
C11	H32	1.090750
C11	H31	1.091814
C11	H33	1.090155
C12	H34	1.090858
C12	H36	1.090576
C12	H35	1.085624
C13	H39	1.090511
C13	H38	1.091244
C13	H37	1.085628
C14	H42	1.088160
C14	H41	1.088650
C14	H40	1.090310
C15	C18	1.384232
C15	H43	1.083221
C16	H44	1.080921
C16	C19	1.386236
C17	C18	1.391116
C17	C21	1.493619
C17	C19	1.387975
C18	H45	1.083809
C19	H46	1.083792
C20	C23	1.462393
C21	H47	1.089391
C21	H48	1.091143
C22	C24	1.422759
C22	C23	1.352667
C24	H49	1.081156

Total SCF energy

	Value	Units
Total Energy	-1782.28654958	Eh
Nuclear Repulsion	2536.09440762	Eh
Electronic Energy	-4318.38095720	Eh
One Electron Energy	-7483.13185778	Eh
Two Electron Energy	3164.75090058	Eh
Potential Energy	-3559.06717240	Eh
Kinetic Energy	1776.78062282	Eh
Virial Ratio	2.00309882
Dispersion correction	-0.030522786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88393	-18.73930	1.14463
y	43.82987	-43.14643	0.68344
z	2.98874	-2.49429	0.49444
μ [Debye]			3.61413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28654958	Eh
Final Single Point Energy	-1782.31707237
Nuclear Repulsion	2536.09440762	Eh
Dispersion correction	-0.030522786	Eh

Report data

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