Pyridaben_CONF87_water

Title:	Pyridaben_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345918
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_CONF87_water
Cl	-2.110774	-2.371079	2.628398
S	0.079328	-2.860215	0.479967
O	-3.802587	-0.081528	2.061950
N	-2.804150	0.556996	0.093907
N	-1.894172	0.359666	-0.840088
C	4.549259	2.155359	-0.988700
C	-3.720387	1.729575	-0.128098
C	3.698196	0.893241	-0.930788
C	5.703922	1.941698	-1.974776
C	3.681656	3.325972	-1.467111
C	5.139336	2.518829	0.372158
C	-5.158776	1.235106	-0.282571
C	-3.327042	2.447195	-1.416031
C	-3.579540	2.723627	1.024716
C	3.487263	0.170959	0.241571
C	3.081721	0.418923	-2.090102
C	2.072560	-1.422469	-0.895499
C	2.689298	-0.966121	0.261353
C	2.285151	-0.713559	-2.074623
C	-2.943870	-0.256058	1.205170
C	1.218058	-2.658242	-0.921910
C	-1.034495	-1.533773	0.322172
C	-1.986582	-1.333736	1.272172
C	-1.052506	-0.613657	-0.761280
H	6.328641	2.835771	-2.028485
H	6.340406	1.110237	-1.666007
H	5.347741	1.731160	-2.984293
H	4.273120	4.242730	-1.515196
H	3.268955	3.150738	-2.461577
H	2.847145	3.502974	-0.786089
H	5.740439	3.424937	0.279905
H	4.366721	2.715730	1.117719
H	5.791504	1.734803	0.761437
H	-5.797811	2.085484	-0.522451
H	-5.555693	0.772148	0.616869
H	-5.238650	0.521490	-1.103726
H	-2.314098	2.846849	-1.384082
H	-4.009673	3.288381	-1.537802
H	-3.421821	1.815921	-2.298221
H	-2.545845	3.056004	1.128916
H	-3.913480	2.329352	1.980317
H	-4.186076	3.602155	0.803021
H	3.941778	0.488747	1.170161
H	3.213935	0.942536	-3.029088
H	2.542343	-1.489465	1.198574
H	1.813527	-1.045608	-2.992489
H	0.667787	-2.740605	-1.859649
H	1.835141	-3.557538	-0.849740
H	-0.364642	-0.687412	-1.588676

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	1.711973
S2	C21	1.817349
S2	C22	1.739238
O3	C20	1.225532
N4	N5	1.318843
N4	C20	1.384010
N4	C7	1.504566
N5	C24	1.289174
C6	C11	1.527166
C6	C9	1.533377
C6	C10	1.533606
C6	C8	1.523353
C7	C12	1.528831
C7	C14	1.528711
C7	C13	1.525933
C8	C16	1.396076
C8	C15	1.393058
C9	H27	1.091016
C9	H25	1.092028
C9	H26	1.091686
C10	H28	1.092056
C10	H29	1.090867
C10	H30	1.091572
C11	H31	1.091269
C11	H33	1.091585
C11	H32	1.091588
C12	H35	1.086676
C12	H34	1.090436
C12	H36	1.090836
C13	H39	1.088921
C13	H37	1.089403
C13	H38	1.090141
C14	H40	1.090806
C14	H42	1.090342
C14	H41	1.086343
C15	C18	1.389277
C15	H43	1.081597
C16	H44	1.083211
C16	C19	1.384658
C17	C21	1.502666
C17	C18	1.388138
C17	C19	1.392150
C18	H45	1.083452
C19	H46	1.084050
C20	C23	1.443011
C21	H48	1.093039
C21	H47	1.090384
C22	C23	1.359774
C22	C24	1.421551
C24	H49	1.078509

Solvation input


CPCM Dielectric	-0.03130491Eh
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	-1782.30058931	Eh
Nuclear Repulsion	2389.40600795	Eh
Electronic Energy	-4171.70659726	Eh
One Electron Energy	-7190.01226394	Eh
Two Electron Energy	3018.30566668	Eh
Potential Energy	-3559.02781019	Eh
Kinetic Energy	1776.72722088	Eh
Virial Ratio	2.00313687
Dispersion correction	-0.024776954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.42333	-20.42304	2.00029
y	38.06617	-37.47201	0.59416
z	-21.88852	19.31040	-2.57812
μ [Debye]			8.43055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30058931	Eh
Final Single Point Energy	-1782.32536626
CPCM Dielectric	-0.03130491	Eh
Nuclear Repulsion	2389.40600795	Eh
Dispersion correction	-0.024776954	Eh

Report data

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