Pyridaben_CONF8_water

Title:	Pyridaben_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345923
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_CONF8_water
Cl	0.134132	-1.460919	2.383093
S	-0.320766	-3.545008	-0.086406
O	-1.268602	1.022001	1.956026
N	-2.417491	0.423444	0.065182
N	-2.682571	-0.454181	-0.889909
C	3.021527	2.174472	-0.202947
C	-3.087986	1.763252	-0.084508
C	2.490991	0.792529	-0.565798
C	4.043883	2.122612	0.930608
C	3.692848	2.793616	-1.434273
C	1.856442	3.065318	0.245413
C	-3.900723	2.095198	1.167462
C	-4.053808	1.720062	-1.264853
C	-2.024830	2.823279	-0.372582
C	1.474760	0.663951	-1.515186
C	2.976940	-0.380049	0.010039
C	1.419901	-1.735917	-1.243185
C	0.951176	-0.574269	-1.850627
C	2.448043	-1.620607	-0.316809
C	-1.540743	0.187451	1.103564
C	0.755394	-3.047697	-1.505102
C	-1.167668	-2.013504	0.091233
C	-0.934669	-1.137400	1.096044
C	-2.101960	-1.603753	-0.896040
H	4.378911	3.133580	1.168128
H	3.622782	1.695634	1.842907
H	4.929772	1.543315	0.664325
H	4.074654	3.790084	-1.201138
H	4.534569	2.186295	-1.772699
H	2.997928	2.894651	-2.269397
H	2.225475	4.050017	0.539705
H	1.123628	3.216694	-0.548401
H	1.334797	2.634155	1.102712
H	-4.480320	2.997809	0.972486
H	-3.291399	2.283485	2.045990
H	-4.607255	1.296899	1.398855
H	-4.527982	2.699447	-1.328810
H	-4.842752	0.980014	-1.135077
H	-3.557474	1.533443	-2.215389
H	-1.433405	2.552122	-1.248638
H	-1.348780	2.990428	0.462226
H	-2.519885	3.770608	-0.588362
H	1.072190	1.543510	-2.003277
H	3.771637	-0.342636	0.742490
H	0.156055	-0.635151	-2.584577
H	2.829166	-2.507062	0.176267
H	0.155563	-3.021967	-2.413982
H	1.469229	-3.867933	-1.594250
H	-2.364640	-2.264601	-1.711079

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	1.703965
S2	C22	1.759063
S2	C21	1.848820
O3	C20	1.223612
N4	C20	1.379354
N4	N5	1.323893
N4	C7	1.505675
N5	C24	1.287891
C6	C9	1.527366
C6	C11	1.533642
C6	C10	1.533028
C6	C8	1.524105
C7	C14	1.528707
C7	C12	1.529104
C7	C13	1.525743
C8	C16	1.393798
C8	C15	1.396637
C9	H26	1.091754
C9	H25	1.091199
C9	H27	1.091463
C10	H28	1.092280
C10	H29	1.091726
C10	H30	1.091125
C11	H31	1.091982
C11	H33	1.092235
C11	H32	1.090904
C12	H36	1.090876
C12	H35	1.085605
C12	H34	1.090255
C13	H39	1.088436
C13	H37	1.090012
C13	H38	1.089470
C14	H41	1.087146
C14	H42	1.090446
C14	H40	1.091230
C15	C18	1.385586
C15	H43	1.083476
C16	H44	1.081401
C16	C19	1.387640
C17	C18	1.392162
C17	C21	1.493632
C17	C19	1.388721
C18	H45	1.083793
C19	H46	1.083596
C20	C23	1.456919
C21	H48	1.091006
C21	H47	1.089276
C22	C23	1.353326
C22	C24	1.419685
C24	H49	1.081670

Solvation input


CPCM Dielectric	-0.02924646Eh
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	-1782.29465150	Eh
Nuclear Repulsion	2568.50137320	Eh
Electronic Energy	-4350.79602470	Eh
One Electron Energy	-7549.06656325	Eh
Two Electron Energy	3198.27053856	Eh
Potential Energy	-3559.03742139	Eh
Kinetic Energy	1776.74276990	Eh
Virial Ratio	2.00312475
Dispersion correction	-0.031432294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07800	-6.34795	-0.26995
y	36.08433	-36.16847	-0.08413
z	-14.59628	12.41162	-2.18466
μ [Debye]			5.59927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2946515	Eh
Final Single Point Energy	-1782.32608379
CPCM Dielectric	-0.02924646	Eh
Nuclear Repulsion	2568.5013732	Eh
Dispersion correction	-0.031432294	Eh

Report data

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