Pyridaben_CONF45_gas

Title:	Pyridaben_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346125
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_CONF45_gas
Cl	-0.749940	-1.037190	-2.707422
S	-0.305621	-3.401081	-0.520889
O	-2.107863	1.246430	-1.573301
N	-2.302357	0.472763	0.575428
N	-2.149245	-0.489756	1.468985
C	3.394790	2.166308	0.269647
C	-2.943943	1.729704	1.079518
C	2.832505	0.750438	0.325704
C	3.870293	2.548569	-1.131698
C	2.306835	3.163004	0.691667
C	4.588616	2.271811	1.227491
C	-1.999581	2.915061	0.857874
C	-3.203040	1.599998	2.579100
C	-4.285085	1.939046	0.372891
C	2.811615	-0.103249	-0.774917
C	2.306824	0.259584	1.519537
C	1.762482	-1.859696	0.503573
C	2.287044	-1.382845	-0.690156
C	1.778075	-1.016928	1.608100
C	-1.928853	0.366428	-0.759980
C	1.143102	-3.218913	0.594347
C	-1.101742	-1.872720	-0.172176
C	-1.278202	-0.901263	-1.097029
C	-1.595200	-1.601002	1.135370
H	4.676969	1.903343	-1.483408
H	3.061045	2.512693	-1.862922
H	4.255176	3.569275	-1.123860
H	2.689060	4.185042	0.653732
H	1.441063	3.102543	0.030241
H	1.958124	2.985361	1.709580
H	5.382955	1.580972	0.941651
H	5.002140	3.282221	1.214504
H	4.309225	2.044718	2.256844
H	-2.425180	3.800112	1.331862
H	-1.845989	3.139011	-0.193150
H	-1.028974	2.727479	1.320373
H	-3.654988	2.533319	2.915627
H	-2.287900	1.447089	3.149030
H	-3.889495	0.790491	2.819220
H	-4.942395	1.083048	0.533031
H	-4.175393	2.100539	-0.695587
H	-4.777905	2.815128	0.795968
H	3.199644	0.225746	-1.728628
H	2.298291	0.882323	2.405653
H	2.260389	-2.006575	-1.575403
H	1.367023	-1.357880	2.551170
H	1.826968	-4.002965	0.263335
H	0.856301	-3.453210	1.619866
H	-1.519617	-2.346440	1.916204

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	1.700265
S2	C21	1.837317
S2	C22	1.758208
O3	C20	1.211585
N4	N5	1.322244
N4	C20	1.390729
N4	C7	1.498546
N5	C24	1.285742
C6	C9	1.528396
C6	C10	1.534650
C6	C11	1.534215
C6	C8	1.524465
C7	C13	1.527318
C7	C12	1.531671
C7	C14	1.530297
C8	C15	1.393049
C8	C16	1.393742
C9	H25	1.091212
C9	H27	1.090888
C9	H26	1.091264
C10	H28	1.091832
C10	H30	1.090552
C10	H29	1.091192
C11	H33	1.090504
C11	H32	1.091833
C11	H31	1.090843
C12	H35	1.085539
C12	H34	1.090465
C12	H36	1.091407
C13	H37	1.090227
C13	H38	1.088891
C13	H39	1.088200
C14	H41	1.086166
C14	H42	1.090589
C14	H40	1.091070
C15	H43	1.080911
C15	C18	1.385541
C16	H44	1.083087
C16	C19	1.384522
C17	C21	1.496443
C17	C19	1.389417
C17	C18	1.388359
C18	H45	1.083241
C19	H46	1.083786
C20	C23	1.464237
C21	H47	1.091778
C21	H48	1.090339
C22	C23	1.352856
C22	C24	1.423730
C24	H49	1.082170

Total SCF energy

	Value	Units
Total Energy	-1782.28589858	Eh
Nuclear Repulsion	2525.86782538	Eh
Electronic Energy	-4308.15372397	Eh
One Electron Energy	-7462.97839106	Eh
Two Electron Energy	3154.82466709	Eh
Potential Energy	-3559.06326062	Eh
Kinetic Energy	1776.77736203	Eh
Virial Ratio	2.00310030
Dispersion correction	-0.029026103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47646	-12.88615	0.59031
y	32.92822	-32.98394	-0.05572
z	21.66757	-20.39855	1.26902
μ [Debye]			3.56032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28589858	Eh
Final Single Point Energy	-1782.31492469
Nuclear Repulsion	2525.86782538	Eh
Dispersion correction	-0.029026103	Eh

Report data

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