Pyridaben_CONF6_octanol

Title:	Pyridaben_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346023
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_CONF6_octanol
Cl	-0.011898	-0.638855	-2.571088
S	-0.374792	-3.404448	-0.851371
O	-1.346485	1.574744	-1.311735
N	-2.413553	0.412613	0.351100
N	-2.652902	-0.722643	0.987608
C	3.087119	2.043218	0.317764
C	-3.089120	1.628910	0.925439
C	2.560127	0.623258	0.482845
C	2.676900	2.552418	-1.070972
C	2.520261	2.998634	1.366570
C	4.615881	2.050433	0.433693
C	-3.979319	2.276068	-0.136631
C	-2.030586	2.599680	1.451839
C	-3.975274	1.210017	2.095378
C	3.020374	-0.391100	-0.363280
C	1.591351	0.278590	1.420032
C	1.502966	-1.996803	0.605469
C	2.500460	-1.670417	-0.310366
C	1.073898	-1.010411	1.483259
C	-1.591802	0.516963	-0.753206
C	0.819799	-3.323735	0.560250
C	-1.211935	-1.894878	-0.509025
C	-1.007923	-0.745891	-1.193798
C	-2.096990	-1.816862	0.600098
H	3.008050	3.583604	-1.215229
H	3.115240	1.954046	-1.872026
H	1.592069	2.529173	-1.197810
H	2.763479	2.686971	2.384398
H	2.940961	3.995429	1.223198
H	1.434750	3.095290	1.294778
H	5.091791	1.433457	-0.330038
H	5.002189	3.065359	0.314911
H	4.943741	1.682892	1.408295
H	-4.555218	3.076898	0.329355
H	-4.689794	1.553999	-0.544188
H	-3.420478	2.712787	-0.960210
H	-2.529847	3.441467	1.933589
H	-1.390714	3.002226	0.669917
H	-1.402151	2.116788	2.202735
H	-3.412329	0.764007	2.914874
H	-4.761684	0.514981	1.800185
H	-4.458144	2.109749	2.478657
H	3.782512	-0.175297	-1.102438
H	1.205842	1.016302	2.110964
H	2.855149	-2.419937	-1.008799
H	0.306537	-1.236356	2.214908
H	1.510411	-4.146793	0.369964
H	0.286880	-3.539991	1.485795
H	-2.336916	-2.703624	1.172653

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	1.703071
S2	C22	1.759776
S2	C21	1.851009
O3	C20	1.221080
N4	C20	1.380455
N4	N5	1.323343
N4	C7	1.505202
N5	C24	1.287058
C6	C11	1.533168
C6	C10	1.527790
C6	C9	1.534976
C6	C8	1.523568
C7	C14	1.526269
C7	C13	1.529701
C7	C12	1.529464
C8	C16	1.391274
C8	C15	1.398813
C9	H25	1.092618
C9	H27	1.092468
C9	H26	1.091732
C10	H28	1.091908
C10	H30	1.092168
C10	H29	1.091396
C11	H33	1.091983
C11	H32	1.092437
C11	H31	1.091070
C12	H36	1.086880
C12	H34	1.090931
C12	H35	1.091907
C13	H38	1.087604
C13	H37	1.090848
C13	H39	1.091769
C14	H42	1.090680
C14	H40	1.089681
C14	H41	1.090254
C15	H43	1.083411
C15	C18	1.381942
C16	H44	1.081769
C16	C19	1.390424
C17	C19	1.388375
C17	C21	1.493155
C17	C18	1.392938
C18	H45	1.084156
C19	H46	1.084068
C20	C23	1.459396
C21	H47	1.091136
C21	H48	1.089680
C22	C24	1.421113
C22	C23	1.353036
C24	H49	1.082465

Solvation input


CPCM Dielectric	-0.02355352Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.30592413	Eh
Nuclear Repulsion	2574.14195411	Eh
Electronic Energy	-4356.44787823	Eh
One Electron Energy	-7560.28599573	Eh
Two Electron Energy	3203.83811749	Eh
Potential Energy	-3559.02597451	Eh
Kinetic Energy	1776.72005038	Eh
Virial Ratio	2.00314392
Dispersion correction	-0.031620549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28991	-7.43671	-0.14680
y	29.79805	-30.41742	-0.61937
z	21.24305	-19.48443	1.75862
μ [Debye]			4.75385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30592413	Eh
Final Single Point Energy	-1782.33754468
CPCM Dielectric	-0.02355352	Eh
Nuclear Repulsion	2574.14195411	Eh
Dispersion correction	-0.031620549	Eh

Report data

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