Pyridaben_CONF98_gas

Title:	Pyridaben_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346101
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_CONF98_gas
Cl	-1.885066	-2.429730	2.500998
S	0.010861	-3.029262	0.089882
O	-3.483408	-0.028208	2.135115
N	-2.676487	0.568149	0.071733
N	-1.891177	0.331922	-0.960180
C	4.326347	2.252097	-0.651040
C	-3.544525	1.784617	-0.038093
C	3.529333	0.958200	-0.768243
C	5.558257	2.179449	-1.561836
C	3.437107	3.426746	-1.081556
C	4.805099	2.509757	0.777747
C	-3.244484	2.741197	1.118579
C	-5.014329	1.360203	-0.049307
C	-3.237609	2.508285	-1.347902
C	3.048583	0.546444	-2.010958
C	3.227230	0.151205	0.324430
C	1.998428	-1.403453	-1.050790
C	2.300371	-0.608631	-2.151370
C	2.474459	-1.005905	0.189700
C	-2.745958	-0.248970	1.198241
C	1.197152	-2.662427	-1.235519
C	-1.024970	-1.623895	0.094915
C	-1.847288	-1.390838	1.148506
C	-1.106468	-0.687281	-0.975726
H	5.288644	2.053471	-2.610869
H	6.143734	3.097683	-1.484292
H	6.204327	1.345401	-1.284850
H	3.983119	4.369307	-1.006446
H	3.097841	3.327024	-2.113149
H	2.551343	3.500566	-0.449194
H	3.973883	2.615909	1.476808
H	5.456437	1.713142	1.141518
H	5.376607	3.438268	0.814073
H	-3.809544	3.662399	0.971287
H	-2.185847	3.004635	1.136882
H	-3.517856	2.330674	2.085733
H	-5.319492	0.886439	0.879407
H	-5.211416	0.674143	-0.874436
H	-5.639739	2.241494	-0.197661
H	-2.203777	2.845490	-1.405957
H	-3.879888	3.388248	-1.395489
H	-3.441676	1.896724	-2.224832
H	3.248379	1.140393	-2.894326
H	3.570925	0.419715	1.313700
H	1.940964	-0.890825	-3.135013
H	2.243740	-1.593796	1.069611
H	0.699306	-2.675335	-2.206859
H	1.847654	-3.541073	-1.219652
H	-0.505592	-0.786370	-1.866225

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	1.705860
S2	C21	1.816189
S2	C22	1.745860
O3	C20	1.212560
N4	N5	1.318089
N4	C20	1.393388
N4	C7	1.498448
N5	C24	1.286384
C6	C11	1.528733
C6	C10	1.534892
C6	C9	1.533763
C6	C8	1.524184
C7	C13	1.529894
C7	C12	1.530673
C7	C14	1.527577
C8	C16	1.391561
C8	C15	1.394634
C9	H25	1.090427
C9	H26	1.091765
C9	H27	1.090763
C10	H28	1.091875
C10	H29	1.090518
C10	H30	1.090829
C11	H32	1.091406
C11	H33	1.090905
C11	H31	1.091272
C12	H36	1.085656
C12	H35	1.091076
C12	H34	1.090688
C13	H37	1.086318
C13	H39	1.090789
C13	H38	1.091036
C14	H42	1.088419
C14	H40	1.088984
C14	H41	1.090469
C15	H43	1.083066
C15	C18	1.383378
C16	H44	1.081147
C16	C19	1.386982
C17	C21	1.503723
C17	C19	1.386891
C17	C18	1.390751
C18	H45	1.084601
C19	H46	1.083093
C20	C23	1.453941
C21	H48	1.093354
C21	H47	1.091567
C22	C23	1.356678
C22	C24	1.424837
C24	H49	1.078823

Total SCF energy

	Value	Units
Total Energy	-1782.28938648	Eh
Nuclear Repulsion	2411.92465682	Eh
Electronic Energy	-4194.21404331	Eh
One Electron Energy	-7234.75183973	Eh
Two Electron Energy	3040.53779642	Eh
Potential Energy	-3559.06166070	Eh
Kinetic Energy	1776.77227422	Eh
Virial Ratio	2.00310513
Dispersion correction	-0.025190860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.91160	-19.63732	1.27428
y	39.60712	-39.07517	0.53195
z	-17.90014	16.41397	-1.48617
μ [Debye]			5.15645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28938648	Eh
Final Single Point Energy	-1782.31457734
Nuclear Repulsion	2411.92465682	Eh
Dispersion correction	-0.025190860	Eh

Report data

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