Pyridaben_CONF115_gas

Title:	Pyridaben_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346159
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_CONF115_gas
Cl	-1.575504	-2.169333	2.701221
S	-0.080624	-3.238175	0.139980
O	-3.019967	0.307069	2.218378
N	-2.441256	0.577689	0.015527
N	-1.855095	0.127203	-1.078220
C	3.821611	2.272402	-0.705569
C	-3.156355	1.887439	-0.124184
C	3.159139	0.907325	-0.853095
C	4.004612	2.977083	-2.049730
C	2.943678	3.161680	0.185025
C	5.202367	2.103237	-0.058898
C	-2.957459	2.423827	-1.540516
C	-2.565176	2.902543	0.857190
C	-4.653495	1.682186	0.112891
C	2.754525	0.388602	-2.076593
C	2.915559	0.125989	0.279157
C	1.870416	-1.603758	-1.031668
C	2.119543	-0.843772	-2.163536
C	2.285975	-1.100839	0.197932
C	-2.440078	-0.097153	1.233385
C	1.163474	-2.924249	-1.153290
C	-1.015999	-1.762820	0.111045
C	-1.657128	-1.325877	1.222194
C	-1.187083	-0.971174	-1.061198
H	4.480879	3.946362	-1.895946
H	4.641744	2.408191	-2.729025
H	3.052211	3.161894	-2.549668
H	3.392891	4.150248	0.299508
H	1.950384	3.292594	-0.247039
H	2.815390	2.743950	1.183871
H	5.690064	3.072936	0.059309
H	5.140458	1.647615	0.929743
H	5.849735	1.474566	-0.671801
H	-3.371732	1.765671	-2.301723
H	-1.908850	2.596910	-1.777152
H	-3.477796	3.379845	-1.604666
H	-3.025981	3.875005	0.679921
H	-1.491443	3.013275	0.697046
H	-2.737635	2.634944	1.894965
H	-4.875068	1.357285	1.125128
H	-5.057842	0.949503	-0.587047
H	-5.175126	2.624498	-0.059380
H	2.915649	0.945089	-2.989275
H	3.212394	0.485103	1.256813
H	1.805281	-1.206660	-3.135922
H	2.092041	-1.662067	1.103809
H	0.723587	-3.042173	-2.144962
H	1.858667	-3.758069	-1.025404
H	-0.755756	-1.263574	-2.006845

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	1.704582
S2	C21	1.821778
S2	C22	1.747122
O3	C20	1.212385
N4	N5	1.320153
N4	C20	1.392333
N4	C7	1.498776
N5	C24	1.285676
C6	C9	1.528670
C6	C11	1.534043
C6	C10	1.534516
C6	C8	1.524490
C7	C12	1.527504
C7	C14	1.529628
C7	C13	1.530694
C8	C16	1.397073
C8	C15	1.389148
C9	H25	1.090863
C9	H26	1.091337
C9	H27	1.091403
C10	H29	1.091078
C10	H28	1.091863
C10	H30	1.090252
C11	H32	1.090337
C11	H31	1.091850
C11	H33	1.090854
C12	H35	1.088823
C12	H36	1.090338
C12	H34	1.088222
C13	H39	1.085508
C13	H38	1.091243
C13	H37	1.090618
C14	H40	1.085946
C14	H42	1.090747
C14	H41	1.090978
C15	C18	1.389067
C15	H43	1.081031
C16	H44	1.082998
C16	C19	1.381333
C17	C21	1.502749
C17	C18	1.385918
C17	C19	1.391953
C18	H45	1.084427
C19	H46	1.083144
C20	C23	1.457017
C21	H48	1.093117
C21	H47	1.091247
C22	C23	1.355219
C22	C24	1.424825
C24	H49	1.079717

Total SCF energy

	Value	Units
Total Energy	-1782.28829327	Eh
Nuclear Repulsion	2456.08572986	Eh
Electronic Energy	-4238.37402313	Eh
One Electron Energy	-7323.12937302	Eh
Two Electron Energy	3084.75534988	Eh
Potential Energy	-3559.06368499	Eh
Kinetic Energy	1776.77539172	Eh
Virial Ratio	2.00310276
Dispersion correction	-0.026289556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.55127	-17.45005	1.10122
y	39.49305	-39.11706	0.37600
z	-19.12131	17.60790	-1.51341
μ [Debye]			4.85243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28829327	Eh
Final Single Point Energy	-1782.31458283
Nuclear Repulsion	2456.08572986	Eh
Dispersion correction	-0.026289556	Eh

Report data

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