Pyridaben_CONF130_gas

Title:	Pyridaben_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346149
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_CONF130_gas
Cl	-1.772428	-2.631912	-1.848916
S	-0.114140	-3.408849	0.870357
O	-2.787611	0.071405	-1.745286
N	-2.059210	0.606377	0.362637
N	-1.439522	0.277300	1.483315
C	3.136276	2.355277	0.205070
C	-2.559115	2.017740	0.291953
C	2.686221	0.910957	0.018543
C	2.735156	3.245260	-0.971000
C	2.487035	2.918959	1.476272
C	4.663566	2.402002	0.342645
C	-1.835939	2.754471	-0.837958
C	-2.248960	2.732236	1.605395
C	-4.075709	2.022939	0.086577
C	2.991965	-0.043372	0.993558
C	1.958307	0.480337	-1.083415
C	1.833341	-1.772904	-0.221823
C	2.573803	-1.354343	0.881049
C	1.537449	-0.839023	-1.202320
C	-2.220069	-0.246534	-0.722082
C	1.287907	-3.160358	-0.302161
C	-0.964917	-1.891748	0.607260
C	-1.627867	-1.569432	-0.526396
C	-0.919762	-0.891475	1.618196
H	3.081897	4.264883	-0.797428
H	3.175815	2.908203	-1.910645
H	1.652331	3.291812	-1.101631
H	2.784347	3.958017	1.630845
H	1.398099	2.887083	1.408238
H	2.775277	2.359358	2.366656
H	5.150416	2.003242	-0.548335
H	5.004090	3.430228	0.479772
H	5.017744	1.825342	1.197380
H	-2.139023	3.802055	-0.831431
H	-2.063883	2.346906	-1.818426
H	-0.755164	2.722093	-0.686431
H	-2.628590	3.750995	1.522476
H	-1.181156	2.788640	1.810551
H	-2.731359	2.263853	2.461396
H	-4.574558	1.470358	0.884023
H	-4.371595	1.599899	-0.868337
H	-4.435209	3.051809	0.124922
H	3.562549	0.242432	1.868631
H	1.696713	1.171180	-1.872722
H	2.808342	-2.061384	1.668135
H	0.960754	-1.134577	-2.070965
H	0.959761	-3.408080	-1.310380
H	2.019911	-3.908431	0.006271
H	-0.410212	-1.086625	2.551401

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	1.702592
S2	C22	1.759158
S2	C21	1.844528
O3	C20	1.212491
N4	C20	1.389226
N4	N5	1.322204
N4	C7	1.498949
N5	C24	1.286226
C6	C11	1.534185
C6	C9	1.528433
C6	C10	1.534668
C6	C8	1.524271
C7	C13	1.527033
C7	C14	1.530446
C7	C12	1.530508
C8	C15	1.398169
C8	C16	1.389102
C9	H25	1.090866
C9	H27	1.091669
C9	H26	1.091201
C10	H30	1.090422
C10	H29	1.091525
C10	H28	1.091755
C11	H31	1.090815
C11	H32	1.091792
C11	H33	1.090207
C12	H35	1.085995
C12	H36	1.091826
C12	H34	1.090566
C13	H38	1.088796
C13	H37	1.090351
C13	H39	1.088499
C14	H41	1.085528
C14	H42	1.090543
C14	H40	1.090924
C15	H43	1.083053
C15	C18	1.380639
C16	C19	1.389953
C16	H44	1.081065
C17	C19	1.386023
C17	C21	1.492977
C17	C18	1.392768
C18	H45	1.083707
C19	H46	1.083731
C20	C23	1.462551
C21	H48	1.091134
C21	H47	1.088830
C22	C24	1.422876
C22	C23	1.352245
C24	H49	1.081016

Total SCF energy

	Value	Units
Total Energy	-1782.28662775	Eh
Nuclear Repulsion	2546.11383100	Eh
Electronic Energy	-4328.40045875	Eh
One Electron Energy	-7503.18750261	Eh
Two Electron Energy	3174.78704387	Eh
Potential Energy	-3559.06716810	Eh
Kinetic Energy	1776.78054035	Eh
Virial Ratio	2.00309891
Dispersion correction	-0.030671568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39576	-17.40251	0.99325
y	43.32112	-42.71267	0.60845
z	8.60911	-7.87808	0.73103
μ [Debye]			3.49548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28662775	Eh
Final Single Point Energy	-1782.31729931
Nuclear Repulsion	2546.113831	Eh
Dispersion correction	-0.030671568	Eh

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