Pyridaben_CONF131_water

Title:	Pyridaben_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345980
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_CONF131_water
Cl	-1.970993	-2.808867	-1.501813
S	-0.049386	-3.391670	1.083289
O	-2.897023	-0.078734	-1.554597
N	-1.964058	0.615482	0.422747
N	-1.257409	0.360496	1.511748
C	3.056237	2.373250	-0.127258
C	-2.442403	2.035871	0.278895
C	2.605907	0.918718	-0.184483
C	2.555052	3.182876	-1.321902
C	2.515653	3.018738	1.154248
C	4.588949	2.427642	-0.118106
C	-3.970013	2.068370	0.218333
C	-1.809387	2.664567	-0.962348
C	-2.002481	2.847813	1.493350
C	2.988152	0.031099	0.828202
C	1.819599	0.409667	-1.212473
C	1.800565	-1.793114	-0.213297
C	2.594199	-1.294240	0.818584
C	1.421973	-0.923131	-1.225955
C	-2.242441	-0.322487	-0.550411
C	1.280167	-3.192347	-0.183225
C	-0.912918	-1.886560	0.792700
C	-1.673757	-1.637845	-0.298090
C	-0.754331	-0.810026	1.703910
H	2.907006	4.212470	-1.240051
H	2.921937	2.787968	-2.270922
H	1.464689	3.215323	-1.369100
H	1.423515	2.998567	1.178306
H	2.877534	2.515137	2.051721
H	2.829986	4.062865	1.215386
H	4.931413	3.463758	-0.077736
H	5.013580	1.909412	0.742580
H	5.005260	1.974168	-1.019612
H	-4.405021	1.585678	1.094380
H	-4.378451	1.601358	-0.672730
H	-4.294843	3.108931	0.220900
H	-2.114446	3.709692	-1.017868
H	-2.109071	2.187402	-1.891193
H	-0.719991	2.643081	-0.897451
H	-0.919355	2.898734	1.597236
H	-2.423958	2.475055	2.425564
H	-2.367456	3.864752	1.349236
H	3.603801	0.380802	1.648064
H	1.495548	1.045742	-2.024848
H	2.895806	-1.946764	1.629615
H	0.803738	-1.282382	-2.040480
H	0.897921	-3.500552	-1.154856
H	2.041165	-3.910916	0.123623
H	-0.179195	-0.939643	2.610153

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	1.705459
S2	C22	1.759399
S2	C21	1.847024
O3	C20	1.223226
N4	C20	1.379971
N4	N5	1.322987
N4	C7	1.505660
N5	C24	1.288462
C6	C11	1.533704
C6	C9	1.527696
C6	C10	1.533344
C6	C8	1.523724
C7	C14	1.525674
C7	C12	1.529155
C7	C13	1.528611
C8	C16	1.390747
C8	C15	1.399825
C9	H25	1.091162
C9	H27	1.091866
C9	H26	1.091419
C10	H30	1.092128
C10	H28	1.092589
C10	H29	1.090885
C11	H33	1.091635
C11	H31	1.091993
C11	H32	1.090713
C12	H35	1.085779
C12	H36	1.090086
C12	H34	1.090725
C13	H38	1.086393
C13	H39	1.091539
C13	H37	1.090151
C14	H42	1.090019
C14	H40	1.089287
C14	H41	1.088859
C15	H43	1.083277
C15	C18	1.382684
C16	C19	1.390913
C16	H44	1.081459
C17	C19	1.387688
C17	C21	1.493175
C17	C18	1.394098
C18	H45	1.083755
C19	H46	1.083848
C20	C23	1.455072
C21	H47	1.088655
C21	H48	1.090695
C22	C24	1.419288
C22	C23	1.352981
C24	H49	1.081138

Solvation input


CPCM Dielectric	-0.02704553Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29553130	Eh
Nuclear Repulsion	2555.57141899	Eh
Electronic Energy	-4337.86695029	Eh
One Electron Energy	-7522.48815692	Eh
Two Electron Energy	3184.62120663	Eh
Potential Energy	-3559.03884877	Eh
Kinetic Energy	1776.74331747	Eh
Virial Ratio	2.00312494
Dispersion correction	-0.031356339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.23560	-17.64957	1.58604
y	44.39278	-43.45873	0.93405
z	4.24911	-3.09081	1.15830
μ [Debye]			5.52782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2955313	Eh
Final Single Point Energy	-1782.32688763
CPCM Dielectric	-0.02704553	Eh
Nuclear Repulsion	2555.57141899	Eh
Dispersion correction	-0.031356339	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License