Pyridaben_CONF154_gas

Title:	Pyridaben_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346141
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_CONF154_gas
Cl	-1.862318	-2.721292	-1.708092
S	-0.062288	-3.397801	0.945823
O	-2.956900	-0.049526	-1.605868
N	-2.122173	0.560628	0.441243
N	-1.435920	0.275841	1.533546
C	3.284120	2.302646	-0.026528
C	-2.674791	1.952505	0.367486
C	2.803734	0.857433	-0.094169
C	4.044494	2.652278	-1.312207
C	2.069872	3.228754	0.120052
C	4.216568	2.548834	1.159540
C	-4.200781	1.897036	0.270740
C	-2.059485	2.680318	-0.830244
C	-2.297769	2.715062	1.635669
C	3.163076	-0.104040	0.847233
C	1.958909	0.451956	-1.126697
C	1.847393	-1.797074	-0.262065
C	2.690360	-1.404451	0.768656
C	1.490067	-0.847913	-1.213582
C	-2.319115	-0.324421	-0.612398
C	1.269781	-3.173530	-0.306650
C	-0.946409	-1.899904	0.684459
C	-1.674790	-1.621819	-0.420761
C	-0.876031	-0.874802	1.668364
H	3.421093	2.547093	-2.200570
H	4.395268	3.685791	-1.280345
H	4.914080	2.006573	-1.441174
H	1.494510	2.985575	1.014955
H	2.388671	4.270149	0.198303
H	1.395691	3.158727	-0.734553
H	4.535877	3.591883	1.167526
H	3.727261	2.354037	2.115290
H	5.117860	1.935703	1.106830
H	-4.621176	1.350180	1.116037
H	-4.545979	1.435508	-0.649334
H	-4.596793	2.912623	0.306694
H	-2.348475	2.243588	-1.781492
H	-0.970328	2.681141	-0.759137
H	-2.390643	3.719364	-0.823545
H	-2.714015	3.719146	1.550234
H	-1.220569	2.809273	1.763112
H	-2.705374	2.259407	2.536102
H	3.819554	0.151939	1.667034
H	1.651601	1.160908	-1.885821
H	2.973216	-2.120830	1.531109
H	0.834406	-1.125325	-2.030688
H	0.878881	-3.417371	-1.293338
H	2.005170	-3.934526	-0.041149
H	-0.314112	-1.033124	2.578120

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	1.703299
S2	C22	1.758885
S2	C21	1.842117
O3	C20	1.212155
N4	C20	1.390057
N4	N5	1.321050
N4	C7	1.499383
N5	C24	1.286713
C6	C10	1.534132
C6	C9	1.534074
C6	C11	1.528668
C6	C8	1.524463
C7	C14	1.527065
C7	C12	1.530060
C7	C13	1.530644
C8	C16	1.394365
C8	C15	1.392765
C9	H27	1.090755
C9	H25	1.090358
C9	H26	1.091882
C10	H29	1.091906
C10	H28	1.091343
C10	H30	1.090767
C11	H32	1.091249
C11	H31	1.090859
C11	H33	1.091346
C12	H35	1.085682
C12	H36	1.090658
C12	H34	1.091014
C13	H37	1.085873
C13	H38	1.091476
C13	H39	1.090563
C14	H41	1.088796
C14	H40	1.090296
C14	H42	1.088367
C15	H43	1.081001
C15	C18	1.385894
C16	C19	1.384565
C16	H44	1.083199
C17	C19	1.390674
C17	C21	1.493404
C17	C18	1.388212
C18	H45	1.083762
C19	H46	1.083749
C20	C23	1.461205
C21	H47	1.088951
C21	H48	1.091056
C22	C24	1.422623
C22	C23	1.352546
C24	H49	1.080960

Total SCF energy

	Value	Units
Total Energy	-1782.28704990	Eh
Nuclear Repulsion	2530.20119945	Eh
Electronic Energy	-4312.48824935	Eh
One Electron Energy	-7471.36891698	Eh
Two Electron Energy	3158.88066763	Eh
Potential Energy	-3559.07157065	Eh
Kinetic Energy	1776.78452075	Eh
Virial Ratio	2.00309690
Dispersion correction	-0.029985977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88695	-17.84802	1.03893
y	43.32663	-42.68136	0.64528
z	6.27829	-5.62135	0.65695
μ [Debye]			3.52875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2870499	Eh
Final Single Point Energy	-1782.31703588
Nuclear Repulsion	2530.20119945	Eh
Dispersion correction	-0.029985977	Eh

Report data

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