Pyridaben_CONF117_gas

Title:	Pyridaben_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346157
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_CONF117_gas
Cl	-2.514377	-2.819829	-1.598744
S	0.099739	-2.791389	0.079341
O	-4.241445	-0.532157	-1.092190
N	-2.907651	0.520050	0.450951
N	-1.796091	0.568364	1.156697
C	4.852780	2.178722	-0.464676
C	-3.856916	1.662006	0.653627
C	3.948228	1.037778	-0.013479
C	6.116506	1.594443	-1.108668
C	4.107561	3.043736	-1.488958
C	5.278844	3.075272	0.698086
C	-3.274061	2.630502	1.680741
C	-5.187291	1.132483	1.192548
C	-4.043453	2.414094	-0.665312
C	3.572118	0.844913	1.310097
C	3.459224	0.124263	-0.950218
C	2.277430	-1.117010	0.742808
C	2.751927	-0.213025	1.681234
C	2.640982	-0.928458	-0.586782
C	-3.216680	-0.503058	-0.444383
C	1.448263	-2.291742	1.184993
C	-1.054497	-1.489693	0.208709
C	-2.195390	-1.532672	-0.526026
C	-0.908458	-0.359575	1.063591
H	6.665454	0.969837	-0.402635
H	5.887839	0.982178	-1.981555
H	6.783049	2.394445	-1.437148
H	3.199785	3.469064	-1.058860
H	4.739013	3.869155	-1.823804
H	3.817912	2.476050	-2.373688
H	5.923079	3.875015	0.330135
H	4.424785	3.547388	1.186664
H	5.844573	2.527310	1.453496
H	-3.986569	3.446755	1.802618
H	-2.325441	3.058487	1.362027
H	-3.125815	2.168791	2.655386
H	-5.841976	1.975432	1.416666
H	-5.033754	0.579781	2.120706
H	-5.700862	0.488673	0.484922
H	-4.521416	1.807790	-1.428888
H	-3.084668	2.767703	-1.047117
H	-4.670652	3.288776	-0.489381
H	3.912275	1.521501	2.081553
H	3.719225	0.233347	-1.995992
H	2.485188	-0.330130	2.726027
H	2.273204	-1.605927	-1.347407
H	2.064895	-3.194183	1.217845
H	1.070186	-2.153266	2.199585
H	-0.029198	-0.213521	1.671720

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	1.705652
S2	C21	1.814009
S2	C22	1.744537
O3	C20	1.212701
N4	N5	1.317565
N4	C20	1.394228
N4	C7	1.498748
N5	C24	1.287491
C6	C11	1.528839
C6	C9	1.533985
C6	C10	1.533869
C6	C8	1.524318
C7	C13	1.529944
C7	C14	1.529716
C7	C12	1.527307
C8	C15	1.389428
C8	C16	1.396823
C9	H27	1.091871
C9	H26	1.090453
C9	H25	1.090852
C10	H28	1.090846
C10	H29	1.091865
C10	H30	1.090372
C11	H31	1.090878
C11	H33	1.091309
C11	H32	1.091338
C12	H35	1.088407
C12	H36	1.088617
C12	H34	1.090317
C13	H38	1.091114
C13	H37	1.090598
C13	H39	1.085809
C14	H41	1.090909
C14	H42	1.090596
C14	H40	1.085864
C15	H43	1.081028
C15	C18	1.389132
C16	H44	1.083117
C16	C19	1.381965
C17	C21	1.504341
C17	C18	1.386715
C17	C19	1.391234
C18	H45	1.084645
C19	H46	1.082948
C20	C23	1.452516
C21	H47	1.093487
C21	H48	1.091565
C22	C23	1.357689
C22	C24	1.424541
C24	H49	1.079005

Total SCF energy

	Value	Units
Total Energy	-1782.29023036	Eh
Nuclear Repulsion	2373.85851613	Eh
Electronic Energy	-4156.14874649	Eh
One Electron Energy	-7158.55785189	Eh
Two Electron Energy	3002.40910539	Eh
Potential Energy	-3559.05639518	Eh
Kinetic Energy	1776.76616482	Eh
Virial Ratio	2.00310906
Dispersion correction	-0.024514786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.90877	-24.23011	1.67866
y	39.99610	-39.21029	0.78581
z	8.50051	-7.47631	1.02420
μ [Debye]			5.38260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29023036	Eh
Final Single Point Energy	-1782.31474515
Nuclear Repulsion	2373.85851613	Eh
Dispersion correction	-0.024514786	Eh

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