Pyridaben_CONF87_gas

Title:	Pyridaben_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346109
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_CONF87_gas
Cl	-2.083201	-2.406316	2.604716
S	0.070706	-2.853449	0.411069
O	-3.810453	-0.121405	2.083944
N	-2.852809	0.539446	0.105644
N	-1.942856	0.377855	-0.833558
C	4.619344	2.149109	-1.003838
C	-3.779249	1.702563	-0.080452
C	3.724293	0.916058	-0.959374
C	5.849056	1.854530	-1.874373
C	3.832119	3.321712	-1.604401
C	5.107296	2.560929	0.385078
C	-5.221919	1.201968	-0.178407
C	-3.431893	2.424036	-1.381016
C	-3.601786	2.685828	1.078513
C	3.361882	0.281994	0.224730
C	3.218698	0.380363	-2.144059
C	2.043321	-1.359509	-0.951969
C	2.536343	-0.833802	0.232146
C	2.396632	-0.731848	-2.142807
C	-2.970471	-0.283935	1.224524
C	1.183926	-2.594665	-0.995821
C	-1.052941	-1.523684	0.296598
C	-1.991183	-1.356000	1.263255
C	-1.085228	-0.580090	-0.770667
H	6.503569	2.727295	-1.917292
H	6.426461	1.021562	-1.470577
H	5.578266	1.601123	-2.899967
H	4.454345	4.218100	-1.646818
H	3.492259	3.111247	-2.619191
H	2.951081	3.553628	-1.003943
H	5.752042	3.437087	0.304154
H	4.283645	2.827523	1.049738
H	5.690599	1.773074	0.865234
H	-5.876722	2.047378	-0.393143
H	-5.567439	0.735268	0.738921
H	-5.328089	0.488205	-0.996753
H	-2.419538	2.824134	-1.381993
H	-4.123126	3.260615	-1.486986
H	-3.542854	1.785976	-2.256165
H	-2.565237	3.019816	1.144749
H	-3.894359	2.262657	2.034910
H	-4.219918	3.565843	0.896896
H	3.717931	0.654992	1.175003
H	3.462315	0.839042	-3.094588
H	2.267135	-1.287990	1.177765
H	2.023429	-1.115707	-3.086036
H	0.624274	-2.653349	-1.931410
H	1.809207	-3.491374	-0.965920
H	-0.377531	-0.612694	-1.584444

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	1.706209
S2	C21	1.812613
S2	C22	1.744695
O3	C20	1.212678
N4	N5	1.317659
N4	C20	1.394164
N4	C7	1.498587
N5	C24	1.287299
C6	C11	1.528653
C6	C9	1.535187
C6	C10	1.534730
C6	C8	1.524306
C7	C12	1.530192
C7	C14	1.530197
C7	C13	1.527300
C8	C15	1.391216
C8	C16	1.395018
C9	H27	1.090589
C9	H25	1.091764
C9	H26	1.091001
C10	H30	1.091129
C10	H28	1.092005
C10	H29	1.090687
C11	H31	1.090825
C11	H33	1.091562
C11	H32	1.091442
C12	H35	1.085672
C12	H34	1.090686
C12	H36	1.091064
C13	H39	1.088723
C13	H37	1.088550
C13	H38	1.090366
C14	H40	1.091040
C14	H42	1.090641
C14	H41	1.085987
C15	C18	1.388009
C15	H43	1.081165
C16	H44	1.083163
C16	C19	1.383043
C17	C21	1.505355
C17	C18	1.386206
C17	C19	1.391719
C18	H45	1.083030
C19	H46	1.084578
C20	C23	1.452525
C21	H48	1.093598
C21	H47	1.091779
C22	C23	1.357513
C22	C24	1.424944
C24	H49	1.078949

Total SCF energy

	Value	Units
Total Energy	-1782.28999736	Eh
Nuclear Repulsion	2386.31935225	Eh
Electronic Energy	-4168.60934961	Eh
One Electron Energy	-7183.49143131	Eh
Two Electron Energy	3014.88208170	Eh
Potential Energy	-3559.05167727	Eh
Kinetic Energy	1776.76167991	Eh
Virial Ratio	2.00311146
Dispersion correction	-0.024749515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.61284	-21.21751	1.39533
y	38.02850	-37.50328	0.52522
z	-21.41931	19.91852	-1.50079
μ [Debye]			5.37707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28999736	Eh
Final Single Point Energy	-1782.31474688
Nuclear Repulsion	2386.31935225	Eh
Dispersion correction	-0.024749515	Eh

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