Pyridaben_CONF156_gas

Title:	Pyridaben_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346140
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_CONF156_gas
Cl	-1.409699	-2.316905	2.486249
S	-0.191128	-3.499758	-0.317979
O	-2.541816	0.317328	2.136354
N	-2.141379	0.542397	-0.110520
N	-1.676515	0.058500	-1.249514
C	3.166986	2.195053	-0.999842
C	-2.721367	1.923264	-0.182104
C	2.755415	0.785639	-0.591928
C	1.924910	3.095790	-1.002849
C	4.192705	2.737950	0.003378
C	3.791459	2.238419	-2.394362
C	-4.203534	1.872923	0.193162
C	-2.599678	2.451645	-1.609589
C	-1.938145	2.859262	0.741191
C	2.152380	0.570177	0.646557
C	2.943203	-0.326151	-1.409098
C	1.914443	-1.789953	0.211467
C	1.740038	-0.689731	1.044025
C	2.526633	-1.588933	-1.017975
C	-2.107945	-0.138607	1.100159
C	1.366471	-3.126024	0.591533
C	-1.004528	-1.949324	-0.147358
C	-1.497281	-1.463841	1.014826
C	-1.139344	-1.110137	-1.288467
H	1.168924	2.720736	-1.694901
H	1.465471	3.160779	-0.015835
H	2.187232	4.110984	-1.307117
H	3.791863	2.783203	1.016401
H	5.085188	2.111417	0.030033
H	4.500265	3.748896	-0.271500
H	4.698936	1.635624	-2.456942
H	3.099290	1.893900	-3.164502
H	4.067990	3.263920	-2.643118
H	-4.638520	2.865176	0.066590
H	-4.364613	1.567156	1.222762
H	-4.744784	1.190302	-0.463721
H	-3.030197	3.453131	-1.625537
H	-3.140898	1.842663	-2.331004
H	-1.564820	2.526581	-1.939661
H	-0.876692	2.846027	0.488454
H	-2.051354	2.607882	1.791219
H	-2.296778	3.879439	0.598914
H	1.989227	1.400492	1.322572
H	3.413713	-0.220193	-2.376595
H	1.268128	-0.815822	2.011329
H	2.664923	-2.427117	-1.690972
H	2.034755	-3.939551	0.305114
H	1.186052	-3.202806	1.662525
H	-0.763781	-1.435423	-2.248587

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	1.703078
S2	C22	1.759141
S2	C21	1.842011
O3	C20	1.212362
N4	C20	1.389470
N4	N5	1.321954
N4	C7	1.499435
N5	C24	1.286772
C6	C10	1.534043
C6	C11	1.528572
C6	C9	1.534304
C6	C8	1.523887
C7	C13	1.526993
C7	C12	1.529764
C7	C14	1.530360
C8	C16	1.392519
C8	C15	1.394245
C9	H27	1.091792
C9	H26	1.090644
C9	H25	1.091383
C10	H30	1.091862
C10	H29	1.090770
C10	H28	1.090384
C11	H31	1.091234
C11	H32	1.091287
C11	H33	1.090872
C12	H34	1.090779
C12	H35	1.086055
C12	H36	1.091063
C13	H38	1.088218
C13	H39	1.088804
C13	H37	1.090218
C14	H41	1.085618
C14	H40	1.091207
C14	H42	1.090698
C15	C18	1.383971
C15	H43	1.083069
C16	H44	1.081044
C16	C19	1.386047
C17	C19	1.388061
C17	C18	1.390704
C17	C21	1.493255
C18	H45	1.083640
C19	H46	1.083790
C20	C23	1.461656
C21	H48	1.088793
C21	H47	1.091085
C22	C24	1.422863
C22	C23	1.352468
C24	H49	1.081059

Total SCF energy

	Value	Units
Total Energy	-1782.28699686	Eh
Nuclear Repulsion	2533.54868667	Eh
Electronic Energy	-4315.83568353	Eh
One Electron Energy	-7478.06880738	Eh
Two Electron Energy	3162.23312385	Eh
Potential Energy	-3559.07475993	Eh
Kinetic Energy	1776.78776307	Eh
Virial Ratio	2.00309504
Dispersion correction	-0.030078544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.03383	-15.17805	0.85578
y	40.90659	-40.42354	0.48304
z	-17.26248	16.31158	-0.95090
μ [Debye]			3.47577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28699686	Eh
Final Single Point Energy	-1782.31707541
Nuclear Repulsion	2533.54868667	Eh
Dispersion correction	-0.030078544	Eh

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