Pyridaben_CONF14_octanol

Title:	Pyridaben_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346066
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_CONF14_octanol
Cl	-1.751083	-2.457171	-1.918536
S	-0.132677	-3.411579	0.774112
O	-2.684531	0.265202	-1.692566
N	-2.033606	0.648011	0.472985
N	-1.450090	0.236061	1.585338
C	3.061614	2.409905	0.116051
C	-2.534568	2.065551	0.498140
C	2.636039	0.956101	-0.056287
C	4.581206	2.479269	0.309376
C	2.691164	3.268330	-1.092198
C	2.363699	2.992169	1.351851
C	-1.755964	2.893948	-0.524095
C	-2.292839	2.663900	1.881826
C	-4.039707	2.092725	0.228671
C	2.904890	0.025622	0.954348
C	1.967068	0.492608	-1.184187
C	1.821413	-1.744515	-0.277606
C	2.505842	-1.294450	0.850648
C	1.564270	-0.833992	-1.292379
C	-2.158935	-0.127890	-0.663946
C	1.297206	-3.139770	-0.363764
C	-0.961169	-1.871088	0.585301
C	-1.597494	-1.467160	-0.538315
C	-0.935936	-0.941720	1.658761
H	4.901800	3.515165	0.440623
H	4.911658	1.923265	1.188046
H	5.110420	2.076541	-0.556592
H	1.613563	3.291505	-1.267486
H	3.012640	4.297936	-0.925783
H	3.173654	2.922923	-2.008756
H	2.652030	4.035588	1.498065
H	1.276521	2.961106	1.245764
H	2.621720	2.451303	2.263823
H	-1.936777	2.588539	-1.551846
H	-0.682236	2.839387	-0.331783
H	-2.053079	3.939627	-0.435316
H	-2.820527	2.127222	2.670199
H	-2.673068	3.685795	1.866442
H	-1.236690	2.708260	2.146525
H	-4.303969	1.782617	-0.778497
H	-4.401844	3.112661	0.363144
H	-4.573953	1.457874	0.937742
H	3.430521	0.335721	1.849626
H	1.736518	1.161213	-2.002337
H	2.716106	-1.980631	1.663160
H	1.037604	-1.154711	-2.183716
H	1.002937	-3.395844	-1.380091
H	2.029154	-3.877970	-0.032545
H	-0.462568	-1.201412	2.596053

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	1.705497
S2	C22	1.759307
S2	C21	1.847487
O3	C20	1.220177
N4	C20	1.382151
N4	N5	1.321939
N4	C7	1.503667
N5	C24	1.287211
C6	C9	1.533410
C6	C10	1.527741
C6	C11	1.534053
C6	C8	1.524585
C7	C13	1.526775
C7	C14	1.529312
C7	C12	1.528866
C8	C16	1.390865
C8	C15	1.399805
C9	H27	1.091860
C9	H25	1.092285
C9	H26	1.091055
C10	H29	1.091389
C10	H28	1.092010
C10	H30	1.091870
C11	H33	1.091240
C11	H32	1.092783
C11	H31	1.092354
C12	H34	1.087309
C12	H35	1.092178
C12	H36	1.090690
C13	H39	1.089717
C13	H38	1.090450
C13	H37	1.089959
C14	H40	1.086457
C14	H41	1.090640
C14	H42	1.091438
C15	H43	1.083500
C15	C18	1.382962
C16	C19	1.390618
C16	H44	1.081460
C17	C19	1.387422
C17	C21	1.492968
C17	C18	1.394259
C18	H45	1.084081
C19	H46	1.083845
C20	C23	1.457616
C21	H48	1.091051
C21	H47	1.088618
C22	C24	1.420098
C22	C23	1.352989
C24	H49	1.081681

Solvation input


CPCM Dielectric	-0.02202894Eh
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	-1782.30728551	Eh
Nuclear Repulsion	2550.34590858	Eh
Electronic Energy	-4332.65319410	Eh
One Electron Energy	-7512.07736180	Eh
Two Electron Energy	3179.42416770	Eh
Potential Energy	-3559.02943293	Eh
Kinetic Energy	1776.72214742	Eh
Virial Ratio	2.00314351
Dispersion correction	-0.030871027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.88806	-16.56751	1.32055
y	42.84745	-42.14739	0.70005
z	9.65343	-8.39095	1.26248
μ [Debye]			4.97295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30728551	Eh
Final Single Point Energy	-1782.33815654
CPCM Dielectric	-0.02202894	Eh
Nuclear Repulsion	2550.34590858	Eh
Dispersion correction	-0.030871027	Eh

Report data

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