Pyridaben_CONF64_water

Title:	Pyridaben_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345930
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_CONF64_water
Cl	-2.209854	-2.129879	-2.134174
S	-0.189725	-3.435402	-0.043088
O	-3.173792	0.460443	-1.285725
N	-2.008972	0.598617	0.687506
N	-1.248568	0.029686	1.609477
C	3.265555	2.350825	-0.369251
C	-2.447122	2.006950	0.987015
C	2.846934	0.902313	-0.150289
C	3.093791	2.790662	-1.822107
C	2.403339	3.262526	0.512989
C	4.740134	2.515599	0.018198
C	-3.962205	2.049056	1.182061
C	-1.991218	2.940146	-0.136089
C	-1.786278	2.481604	2.278126
C	2.377292	0.082830	-1.175646
C	2.912763	0.346532	1.128515
C	2.001418	-1.751433	0.350740
C	1.962568	-1.219456	-0.932296
C	2.495605	-0.950836	1.376085
C	-2.410698	-0.040002	-0.468945
C	1.473308	-3.120105	0.664687
C	-0.973271	-1.900733	0.238687
C	-1.819068	-1.349157	-0.665269
C	-0.760326	-1.147075	1.425952
H	3.703484	2.200124	-2.508371
H	2.054710	2.724145	-2.150471
H	3.402391	3.831985	-1.928261
H	1.343908	3.168409	0.263465
H	2.516968	3.036083	1.574001
H	2.686162	4.307483	0.369459
H	4.917931	2.266978	1.065455
H	5.382842	1.876768	-0.590322
H	5.059861	3.548822	-0.131990
H	-4.252632	3.060263	1.468782
H	-4.270563	1.377932	1.984772
H	-4.518855	1.791566	0.284801
H	-2.483103	2.752274	-1.086024
H	-0.911876	2.874489	-0.285002
H	-2.219849	3.966443	0.152316
H	-0.698059	2.485337	2.215699
H	-2.081505	1.896469	3.147188
H	-2.109968	3.508859	2.446595
H	2.310570	0.456360	-2.188322
H	3.275546	0.937970	1.960376
H	1.576209	-1.811501	-1.753808
H	2.531481	-1.337967	2.387666
H	2.082842	-3.907149	0.215442
H	1.461283	-3.296399	1.739337
H	-0.175382	-1.544416	2.243152

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	1.708778
S2	C22	1.746010
S2	C21	1.834676
O3	C20	1.224699
N4	N5	1.323604
N4	C20	1.380796
N4	C7	1.505019
N5	C24	1.287178
C6	C9	1.527662
C6	C11	1.533509
C6	C10	1.533937
C6	C8	1.523606
C7	C12	1.528166
C7	C14	1.526099
C7	C13	1.529727
C8	C15	1.394085
C8	C16	1.395910
C9	H26	1.091759
C9	H27	1.091264
C9	H25	1.091521
C10	H30	1.092028
C10	H29	1.090841
C10	H28	1.092481
C11	H32	1.091547
C11	H33	1.091939
C11	H31	1.090950
C12	H34	1.090457
C12	H36	1.086847
C12	H35	1.090797
C13	H38	1.091543
C13	H39	1.090291
C13	H37	1.086105
C14	H41	1.088490
C14	H42	1.090142
C14	H40	1.090015
C15	H43	1.081429
C15	C18	1.388223
C16	H44	1.083237
C16	C19	1.385090
C17	C19	1.391585
C17	C21	1.500242
C17	C18	1.389493
C18	H45	1.083823
C19	H46	1.083722
C20	C23	1.449985
C21	H48	1.089081
C21	H47	1.092150
C22	C23	1.355266
C22	C24	1.422302
C24	H49	1.080673

Solvation input


CPCM Dielectric	-0.03108679Eh
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	-1782.29645845	Eh
Nuclear Repulsion	2516.56619558	Eh
Electronic Energy	-4298.86265403	Eh
One Electron Energy	-7444.57108805	Eh
Two Electron Energy	3145.70843402	Eh
Potential Energy	-3559.02830299	Eh
Kinetic Energy	1776.73184454	Eh
Virial Ratio	2.00313194
Dispersion correction	-0.028870496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.14988	-20.00393	2.14595
y	41.01212	-40.70331	0.30881
z	13.14778	-11.08627	2.06151
μ [Debye]			7.60431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29645845	Eh
Final Single Point Energy	-1782.32532895
CPCM Dielectric	-0.03108679	Eh
Nuclear Repulsion	2516.56619558	Eh
Dispersion correction	-0.028870496	Eh

Report data

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