Pyridaben_CONF9_water

Title:	Pyridaben_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345915
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_CONF9_water
Cl	0.014650	-0.507941	-2.413754
S	-0.385790	-3.363199	-0.868690
O	-1.312261	1.638921	-1.037042
N	-2.429493	0.385871	0.521853
N	-2.690060	-0.783796	1.086507
C	3.133084	2.039419	0.051463
C	-3.081225	1.579052	1.170943
C	2.634708	0.620927	0.296354
C	2.555218	3.038315	1.052487
C	4.661768	2.089885	0.144376
C	2.691136	2.459789	-1.357050
C	-4.004920	1.108077	2.289731
C	-3.932747	2.333208	0.149673
C	-2.005297	2.473254	1.787358
C	3.116703	-0.430951	-0.489836
C	1.653438	0.317943	1.234383
C	1.572269	-1.988581	0.512080
C	2.593107	-1.706020	-0.392566
C	1.135182	-0.966987	1.344674
C	-1.583991	0.547743	-0.554014
C	0.867279	-3.303075	0.495172
C	-1.229335	-1.875904	-0.453014
C	-1.006901	-0.688790	-1.064536
C	-2.130314	-1.856624	0.643845
H	2.946141	4.035109	0.842117
H	1.466639	3.098788	0.992474
H	2.823774	2.791860	2.081303
H	5.018248	3.103710	-0.048711
H	5.008689	1.799278	1.137682
H	5.142564	1.433969	-0.582289
H	3.008047	3.483528	-1.567340
H	3.120845	1.817019	-2.126892
H	1.604549	2.417604	-1.456241
H	-3.474843	0.590782	3.087031
H	-4.805766	0.464634	1.928837
H	-4.465925	1.995718	2.722562
H	-4.663642	1.669714	-0.314292
H	-3.352271	2.811765	-0.632690
H	-4.484909	3.114884	0.671570
H	-2.493141	3.288523	2.322407
H	-1.338008	2.917000	1.053181
H	-1.406280	1.918518	2.511098
H	3.892193	-0.246468	-1.223023
H	1.252656	1.086340	1.881800
H	2.958622	-2.486087	-1.050199
H	0.355006	-1.162689	2.071258
H	1.535552	-4.135617	0.272152
H	0.363667	-3.511900	1.438346
H	-2.383231	-2.773151	1.160032

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	1.701958
S2	C22	1.759659
S2	C21	1.853083
O3	C20	1.223856
N4	C20	1.377885
N4	N5	1.324708
N4	C7	1.506570
N5	C24	1.288497
C6	C10	1.532336
C6	C9	1.527669
C6	C11	1.534906
C6	C8	1.523309
C7	C12	1.525358
C7	C14	1.528786
C7	C13	1.528670
C8	C16	1.390895
C8	C15	1.398879
C9	H27	1.091478
C9	H26	1.091908
C9	H25	1.091180
C10	H29	1.091542
C10	H28	1.091880
C10	H30	1.090611
C11	H31	1.092106
C11	H33	1.091920
C11	H32	1.091082
C12	H36	1.089851
C12	H34	1.088239
C12	H35	1.088861
C13	H38	1.085385
C13	H39	1.090081
C13	H37	1.090732
C14	H41	1.086831
C14	H40	1.090382
C14	H42	1.091033
C15	H43	1.083043
C15	C18	1.381816
C16	H44	1.081762
C16	C19	1.389892
C17	C19	1.388493
C17	C21	1.491707
C17	C18	1.392959
C18	H45	1.083784
C19	H46	1.083927
C20	C23	1.456942
C21	H48	1.089408
C21	H47	1.090620
C22	C24	1.419590
C22	C23	1.353764
C24	H49	1.081868

Solvation input


CPCM Dielectric	-0.02854811Eh
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	-1782.29298930	Eh
Nuclear Repulsion	2580.96221780	Eh
Electronic Energy	-4363.25520711	Eh
One Electron Energy	-7574.03624873	Eh
Two Electron Energy	3210.78104163	Eh
Potential Energy	-3559.04772791	Eh
Kinetic Energy	1776.75473861	Eh
Virial Ratio	2.00311706
Dispersion correction	-0.031989733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41096	-7.61126	-0.20030
y	28.85466	-29.65435	-0.79969
z	19.83938	-18.08462	1.75476
μ [Debye]			4.92795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2929893	Eh
Final Single Point Energy	-1782.32497904
CPCM Dielectric	-0.02854811	Eh
Nuclear Repulsion	2580.9622178	Eh
Dispersion correction	-0.031989733	Eh

Report data

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