Pyridaben_CONF100_water

Title:	Pyridaben_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346003
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_CONF100_water
Cl	-1.986680	-2.370834	2.528990
S	0.024341	-2.964564	0.219919
O	-3.623555	-0.021392	2.056804
N	-2.753258	0.553680	0.010799
N	-1.931156	0.305074	-0.990920
C	4.446507	2.189889	-0.647216
C	-3.633085	1.763528	-0.154450
C	3.603124	0.929219	-0.795415
C	4.540305	2.978326	-1.952204
C	3.821190	3.096933	0.419416
C	5.864872	1.801657	-0.213632
C	-3.371229	2.755574	0.979318
C	-5.097695	1.329854	-0.205484
C	-3.299183	2.460194	-1.470320
C	3.009121	0.552683	-1.995460
C	3.394756	0.095074	0.307782
C	2.027944	-1.414281	-0.986273
C	2.234405	-0.598056	-2.089052
C	2.625519	-1.051504	0.218722
C	-2.842165	-0.241680	1.139126
C	1.208760	-2.665090	-1.127436
C	-1.052134	-1.600704	0.137635
C	-1.924387	-1.356622	1.151276
C	-1.123550	-0.698854	-0.959583
H	5.146844	3.871964	-1.796963
H	5.011079	2.400237	-2.749498
H	3.561444	3.307023	-2.305927
H	4.412615	4.007462	0.536012
H	2.807154	3.392185	0.143270
H	3.773479	2.611800	1.395243
H	6.342320	1.156022	-0.953150
H	6.484832	2.693658	-0.101421
H	5.872456	1.276311	0.742387
H	-3.665056	2.385330	1.957039
H	-3.944911	3.662482	0.786439
H	-2.317662	3.035809	1.016736
H	-5.450549	0.891462	0.723825
H	-5.264107	0.614208	-1.011683
H	-5.714809	2.205216	-0.410056
H	-3.951731	3.329824	-1.548839
H	-3.481171	1.831838	-2.340519
H	-2.270567	2.816103	-1.508540
H	3.133117	1.155526	-2.884530
H	3.839572	0.341927	1.264186
H	1.779493	-0.854545	-3.038985
H	2.483198	-1.662978	1.101670
H	0.701923	-2.704044	-2.091920
H	1.843810	-3.553326	-1.078445
H	-0.512223	-0.819775	-1.840267

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	1.711900
S2	C21	1.818763
S2	C22	1.739449
O3	C20	1.225247
N4	N5	1.319507
N4	C20	1.383338
N4	C7	1.505037
N5	C24	1.288829
C6	C11	1.533127
C6	C9	1.527555
C6	C10	1.533445
C6	C8	1.523990
C7	C13	1.528319
C7	C12	1.529102
C7	C14	1.525892
C8	C16	1.398663
C8	C15	1.390945
C9	H25	1.091136
C9	H26	1.091555
C9	H27	1.091481
C10	H28	1.091990
C10	H29	1.091650
C10	H30	1.090811
C11	H33	1.090880
C11	H32	1.092066
C11	H31	1.091645
C12	H36	1.090842
C12	H35	1.090319
C12	H34	1.085980
C13	H37	1.086420
C13	H39	1.090384
C13	H38	1.090779
C14	H41	1.088668
C14	H42	1.089120
C14	H40	1.090064
C15	C18	1.390376
C15	H43	1.081314
C16	H44	1.083285
C16	C19	1.383582
C17	C21	1.501836
C17	C18	1.387433
C17	C19	1.393096
C18	H45	1.084022
C19	H46	1.083399
C20	C23	1.444147
C21	H48	1.093001
C21	H47	1.090243
C22	C23	1.359364
C22	C24	1.422083
C24	H49	1.078864

Solvation input


CPCM Dielectric	-0.03151377Eh
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	-1782.30066338	Eh
Nuclear Repulsion	2401.18201190	Eh
Electronic Energy	-4183.48267528	Eh
One Electron Energy	-7213.65166172	Eh
Two Electron Energy	3030.16898644	Eh
Potential Energy	-3559.02797948	Eh
Kinetic Energy	1776.72731610	Eh
Virial Ratio	2.00313686
Dispersion correction	-0.024944932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.87764	-19.98357	1.89407
y	38.69730	-38.12133	0.57597
z	-18.42680	15.89044	-2.53637
μ [Debye]			8.17826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30066338	Eh
Final Single Point Energy	-1782.32560831
CPCM Dielectric	-0.03151377	Eh
Nuclear Repulsion	2401.1820119	Eh
Dispersion correction	-0.024944932	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License