Pyridaben_CONF86_octanol

Title:	Pyridaben_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346013
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_CONF86_octanol
Cl	-1.685952	-2.567073	-1.898165
S	-0.147683	-3.309087	0.909164
O	-2.814338	0.088175	-1.828840
N	-2.231931	0.628499	0.322309
N	-1.655860	0.312263	1.467996
C	3.394943	2.355561	0.181241
C	-2.838757	2.003303	0.262726
C	2.840738	0.941360	0.050905
C	2.976436	3.251690	-0.983493
C	2.883364	2.988429	1.480983
C	4.926708	2.286742	0.214218
C	-2.139225	2.825081	-0.820480
C	-2.628843	2.707903	1.600324
C	-4.342920	1.889688	0.014148
C	3.087939	0.000232	1.057112
C	2.097319	0.518394	-1.045776
C	1.864754	-1.707655	-0.130902
C	2.607849	-1.293736	0.973665
C	1.616120	-0.783500	-1.135585
C	-2.280398	-0.212464	-0.773781
C	1.298482	-3.086499	-0.210182
C	-1.018216	-1.813354	0.597281
C	-1.636132	-1.502435	-0.566026
C	-1.076626	-0.827791	1.618579
H	1.891743	3.355530	-1.054774
H	3.388466	4.252705	-0.844331
H	3.343188	2.883307	-1.943327
H	3.195715	2.429359	2.364164
H	3.268825	4.004855	1.587666
H	1.792583	3.044844	1.492842
H	5.354414	3.287929	0.303886
H	5.292728	1.698928	1.057627
H	5.322075	1.837801	-0.699087
H	-2.317467	2.454272	-1.825968
H	-1.061734	2.856331	-0.648475
H	-2.508831	3.850103	-0.778483
H	-1.576284	2.848729	1.843959
H	-3.108195	2.190481	2.430362
H	-3.083406	3.695965	1.521318
H	-4.788526	2.882682	0.084020
H	-4.815983	1.263677	0.772576
H	-4.588873	1.489578	-0.965534
H	3.668711	0.278259	1.928379
H	1.876792	1.198905	-1.856853
H	2.812317	-1.991587	1.777601
H	1.045071	-1.076067	-2.009243
H	1.013194	-3.348005	-1.227632
H	2.006780	-3.839700	0.139049
H	-0.615053	-1.007477	2.580158

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	1.706028
S2	C22	1.758498
S2	C21	1.842247
O3	C20	1.220092
N4	C20	1.382382
N4	N5	1.320781
N4	C7	1.503953
N5	C24	1.287599
C6	C11	1.533665
C6	C9	1.528005
C6	C10	1.533481
C6	C8	1.524498
C7	C13	1.526333
C7	C14	1.528792
C7	C12	1.529052
C8	C16	1.390784
C8	C15	1.399744
C9	H27	1.091556
C9	H25	1.091981
C9	H26	1.091405
C10	H28	1.090931
C10	H30	1.092303
C10	H29	1.092284
C11	H33	1.091783
C11	H31	1.092405
C11	H32	1.091254
C12	H34	1.086405
C12	H35	1.091581
C12	H36	1.090432
C13	H37	1.089528
C13	H39	1.090475
C13	H38	1.089251
C14	H42	1.086443
C14	H40	1.090635
C14	H41	1.091280
C15	H43	1.083375
C15	C18	1.382680
C16	H44	1.081468
C16	C19	1.390880
C17	C19	1.387541
C17	C21	1.492702
C17	C18	1.394126
C18	H45	1.084028
C19	H46	1.083961
C20	C23	1.456800
C21	H48	1.091311
C21	H47	1.088567
C22	C24	1.420491
C22	C23	1.353430
C24	H49	1.081652

Solvation input


CPCM Dielectric	-0.02184566Eh
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	-1782.30909103	Eh
Nuclear Repulsion	2513.16174154	Eh
Electronic Energy	-4295.47083257	Eh
One Electron Energy	-7437.71386807	Eh
Two Electron Energy	3142.24303550	Eh
Potential Energy	-3559.03970672	Eh
Kinetic Energy	1776.73061570	Eh
Virial Ratio	2.00313974
Dispersion correction	-0.028902914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41651	-17.11369	1.30282
y	42.49391	-41.71211	0.78180
z	8.62218	-7.36936	1.25282
μ [Debye]			5.00555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30909103	Eh
Final Single Point Energy	-1782.33799394
CPCM Dielectric	-0.02184566	Eh
Nuclear Repulsion	2513.16174154	Eh
Dispersion correction	-0.028902914	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License