Pyridaben_CONF144_gas

Title:	Pyridaben_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346143
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_CONF144_gas
Cl	-1.301040	-2.811777	2.207288
S	-0.443514	-3.503048	-0.876922
O	-2.218345	-0.083080	2.475037
N	-2.095625	0.513124	0.264318
N	-1.802346	0.220924	-0.990809
C	2.793868	2.256042	-1.061301
C	-2.533268	1.925274	0.512207
C	2.462640	0.796716	-0.772937
C	1.745801	2.813659	-2.034150
C	2.780115	3.114433	0.203370
C	4.188163	2.362583	-1.692333
C	-2.617908	2.670671	-0.817799
C	-1.497549	2.624997	1.394941
C	-3.921628	1.937670	1.156999
C	2.501502	-0.143319	-1.806663
C	2.080554	0.341287	0.482940
C	1.747684	-1.904771	-0.343277
C	2.149849	-1.462842	-1.601068
C	1.729797	-0.986520	0.695370
C	-1.969320	-0.375496	1.325199
C	1.236318	-3.293497	-0.141888
C	-1.161745	-1.985767	-0.348378
C	-1.490311	-1.699247	0.931648
C	-1.363046	-0.947880	-1.300136
H	1.939844	3.867046	-2.246489
H	1.746381	2.280376	-2.985371
H	0.740649	2.733811	-1.616110
H	3.508852	2.771033	0.939582
H	3.032445	4.145547	-0.047877
H	1.798829	3.132251	0.680777
H	4.433431	3.406072	-1.899483
H	4.953612	1.964084	-1.025144
H	4.258040	1.821298	-2.635940
H	-2.947349	3.687641	-0.603126
H	-3.336492	2.223295	-1.502469
H	-1.658983	2.730054	-1.329367
H	-1.780332	3.671059	1.519117
H	-0.513547	2.602702	0.922190
H	-1.420689	2.179908	2.382915
H	-3.930083	1.494220	2.147593
H	-4.642783	1.410612	0.530626
H	-4.259325	2.970671	1.248336
H	2.799466	0.161102	-2.802492
H	2.037325	1.018904	1.324311
H	2.163549	-2.156253	-2.433908
H	1.421687	-1.300291	1.685951
H	1.843135	-4.036785	-0.661139
H	1.202110	-3.564427	0.912238
H	-1.123643	-1.112361	-2.341363

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	1.703175
S2	C22	1.759931
S2	C21	1.845541
O3	C20	1.212290
N4	C7	1.499049
N4	N5	1.321642
N4	C20	1.389628
N5	C24	1.286379
C6	C10	1.528534
C6	C11	1.534148
C6	C9	1.534867
C6	C8	1.523974
C7	C12	1.526989
C7	C14	1.530834
C7	C13	1.530211
C8	C15	1.397772
C8	C16	1.389472
C9	H25	1.091955
C9	H26	1.090510
C9	H27	1.091542
C10	H29	1.090867
C10	H30	1.091401
C10	H28	1.091325
C11	H33	1.090076
C11	H31	1.091759
C11	H32	1.090805
C12	H36	1.088469
C12	H34	1.090341
C12	H35	1.088706
C13	H38	1.091902
C13	H37	1.090702
C13	H39	1.086326
C14	H42	1.090630
C14	H41	1.090962
C14	H40	1.085355
C15	H43	1.083111
C15	C18	1.380967
C16	C19	1.389686
C16	H44	1.081175
C17	C19	1.386468
C17	C21	1.493524
C17	C18	1.392507
C18	H45	1.083803
C19	H46	1.083806
C20	C23	1.461728
C21	H48	1.088924
C21	H47	1.091020
C22	C24	1.422524
C22	C23	1.352226
C24	H49	1.080982

Total SCF energy

	Value	Units
Total Energy	-1782.28609640	Eh
Nuclear Repulsion	2555.08534467	Eh
Electronic Energy	-4337.37144107	Eh
One Electron Energy	-7521.11546836	Eh
Two Electron Energy	3183.74402729	Eh
Potential Energy	-3559.06790063	Eh
Kinetic Energy	1776.78180423	Eh
Virial Ratio	2.00309790
Dispersion correction	-0.031268271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12919	-14.39462	0.73458
y	43.74499	-43.11235	0.63264
z	-12.55622	11.58487	-0.97135
μ [Debye]			3.48825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2860964	Eh
Final Single Point Energy	-1782.31736467
Nuclear Repulsion	2555.08534467	Eh
Dispersion correction	-0.031268271	Eh

Report data

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