Pyridaben_CONF89_gas

Title:	Pyridaben_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346107
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_CONF89_gas
Cl	-2.638649	-2.264013	-1.933427
S	-0.042324	-2.946445	-0.347905
O	-4.071734	0.031048	-0.862782
N	-2.628153	0.521680	0.851336
N	-1.536087	0.252206	1.538541
C	4.478319	2.229921	-0.616136
C	-3.426987	1.695598	1.331657
C	3.697268	0.949408	-0.342568
C	5.916688	2.072538	-0.106155
C	4.534310	2.566872	-2.106360
C	3.801308	3.396802	0.114783
C	-3.527960	2.740845	0.218654
C	-2.720113	2.333845	2.525052
C	-4.810851	1.223988	1.781860
C	3.071361	0.213422	-1.344286
C	3.570967	0.475581	0.962846
C	2.232950	-1.400118	0.240851
C	2.350303	-0.937446	-1.061402
C	2.855693	-0.673644	1.250013
C	-3.056873	-0.219310	-0.248405
C	1.494291	-2.666195	0.577309
C	-1.038696	-1.587569	0.104855
C	-2.171308	-1.319037	-0.592349
C	-0.772548	-0.730779	1.211651
H	6.491321	2.980488	-0.299777
H	5.955675	1.887202	0.967684
H	6.422595	1.243355	-0.602730
H	5.107035	3.483150	-2.255827
H	5.021938	1.781836	-2.686918
H	3.541685	2.735253	-2.527069
H	4.341450	4.327923	-0.067958
H	2.774175	3.531918	-0.226613
H	3.772004	3.242503	1.193958
H	-4.088798	2.385692	-0.640104
H	-2.535337	3.048548	-0.113314
H	-4.033185	3.625170	0.608694
H	-1.726602	2.701414	2.274115
H	-2.624959	1.654299	3.369807
H	-3.321216	3.184997	2.845975
H	-5.357311	2.070181	2.199831
H	-4.725762	0.468533	2.564304
H	-5.399628	0.816118	0.965666
H	3.131898	0.532743	-2.375218
H	4.032281	1.013002	1.782171
H	1.862454	-1.469995	-1.868529
H	2.780648	-1.007229	2.279215
H	2.091903	-3.541660	0.309113
H	1.312959	-2.746476	1.650610
H	0.096211	-0.861494	1.837966

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	1.705836
S2	C21	1.815419
S2	C22	1.744790
O3	C20	1.212469
N4	N5	1.318133
N4	C20	1.393663
N4	C7	1.498975
N5	C24	1.286899
C6	C10	1.528868
C6	C9	1.534195
C6	C11	1.534340
C6	C8	1.524662
C7	C14	1.529764
C7	C12	1.530200
C7	C13	1.526834
C8	C15	1.391716
C8	C16	1.394478
C9	H26	1.090413
C9	H25	1.091818
C9	H27	1.090905
C10	H29	1.091380
C10	H28	1.090834
C10	H30	1.091170
C11	H32	1.090784
C11	H31	1.091849
C11	H33	1.090544
C12	H35	1.090956
C12	H36	1.090603
C12	H34	1.085421
C13	H37	1.088642
C13	H38	1.088324
C13	H39	1.090310
C14	H42	1.085905
C14	H40	1.090578
C14	H41	1.090950
C15	H43	1.080949
C15	C18	1.387244
C16	C19	1.383763
C16	H44	1.083017
C17	C21	1.503919
C17	C19	1.390677
C17	C18	1.386975
C18	H45	1.083079
C19	H46	1.084513
C20	C23	1.453245
C21	H47	1.093393
C21	H48	1.091468
C22	C23	1.356839
C22	C24	1.424753
C24	H49	1.078934

Total SCF energy

	Value	Units
Total Energy	-1782.28977460	Eh
Nuclear Repulsion	2400.74687721	Eh
Electronic Energy	-4183.03665181	Eh
One Electron Energy	-7212.38232262	Eh
Two Electron Energy	3029.34567081	Eh
Potential Energy	-3559.06142838	Eh
Kinetic Energy	1776.77165378	Eh
Virial Ratio	2.00310570
Dispersion correction	-0.024956018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.55968	-24.84540	1.71428
y	38.01533	-37.56287	0.45245
z	13.21349	-12.19029	1.02320
μ [Debye]			5.20320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2897746	Eh
Final Single Point Energy	-1782.31473062
Nuclear Repulsion	2400.74687721	Eh
Dispersion correction	-0.024956018	Eh

Report data

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