Pyridaben_CONF192_water

Title:	Pyridaben_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345961
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_CONF192_water
Cl	-1.584363	-1.748730	2.449759
S	0.227492	-0.495691	0.241789
O	-4.405782	-1.126260	2.113383
N	-4.217463	0.103876	0.182452
N	-3.471262	0.612786	-0.778105
C	6.649249	0.484078	-0.842065
C	-5.692251	0.390983	0.082172
C	5.129040	0.455468	-0.949293
C	7.054757	0.355785	0.631430
C	7.307233	-0.651697	-1.622438
C	7.168901	1.815608	-1.397495
C	-6.150188	1.180382	1.308515
C	-6.464583	-0.918401	-0.073703
C	-5.961249	1.246933	-1.151568
C	4.438215	-0.503810	-1.685355
C	4.370312	1.428839	-0.291816
C	2.309505	0.483454	-1.115258
C	3.050382	-0.493523	-1.765098
C	2.989074	1.443092	-0.368962
C	-3.707218	-0.649963	1.226011
C	0.813116	0.492708	-1.179599
C	-1.496558	-0.283235	0.210312
C	-2.276034	-0.824595	1.184739
C	-2.192740	0.447017	-0.791716
H	8.142377	0.370317	0.728116
H	6.661880	1.173222	1.237506
H	6.694864	-0.581032	1.060917
H	8.391266	-0.588150	-1.515493
H	7.001741	-1.634172	-1.257983
H	7.082774	-0.602546	-2.689531
H	8.258544	1.852760	-1.335952
H	6.890469	1.943225	-2.445255
H	6.781453	2.671340	-0.842839
H	-7.200455	1.443902	1.180341
H	-5.587646	2.109831	1.405002
H	-6.064069	0.625123	2.237662
H	-7.520145	-0.685080	-0.215997
H	-6.388042	-1.572184	0.790170
H	-6.127710	-1.466007	-0.954896
H	-5.683885	0.750574	-2.079927
H	-5.462106	2.213737	-1.110821
H	-7.034772	1.433184	-1.185672
H	4.973668	-1.279660	-2.215138
H	4.862172	2.196415	0.293001
H	2.544250	-1.254111	-2.348008
H	2.430669	2.212744	0.150965
H	0.428256	1.508376	-1.093382
H	0.450970	0.049626	-2.106631
H	-1.682236	0.902785	-1.626597

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	1.712516
S2	C22	1.737376
S2	C21	1.827630
O3	C20	1.225675
N4	C7	1.505817
N4	C20	1.384788
N4	N5	1.318512
N5	C24	1.289296
C6	C11	1.533464
C6	C8	1.524254
C6	C9	1.533650
C6	C10	1.527059
C7	C13	1.528162
C7	C12	1.528651
C7	C14	1.525492
C8	C15	1.392566
C8	C16	1.398354
C9	H25	1.092006
C9	H27	1.091608
C9	H26	1.090818
C10	H28	1.091148
C10	H30	1.091552
C10	H29	1.091517
C11	H32	1.091610
C11	H31	1.092012
C11	H33	1.090888
C12	H36	1.085838
C12	H34	1.090382
C12	H35	1.090706
C13	H37	1.090366
C13	H39	1.090806
C13	H38	1.086079
C14	H40	1.088648
C14	H42	1.090094
C14	H41	1.088813
C15	H43	1.081352
C15	C18	1.390160
C16	H44	1.083102
C16	C19	1.383464
C17	C21	1.497800
C17	C19	1.392723
C17	C18	1.387687
C18	H45	1.083719
C19	H46	1.083746
C20	C23	1.442389
C21	H48	1.089431
C21	H47	1.089556
C22	C24	1.421970
C22	C23	1.360206
C24	H49	1.079521

Solvation input


CPCM Dielectric	-0.03328138Eh
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	-1782.30208745	Eh
Nuclear Repulsion	2278.23601020	Eh
Electronic Energy	-4060.53809766	Eh
One Electron Energy	-6967.61772588	Eh
Two Electron Energy	2907.07962822	Eh
Potential Energy	-3559.02704691	Eh
Kinetic Energy	1776.72495946	Eh
Virial Ratio	2.00313899
Dispersion correction	-0.023091298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.18851	-21.86780	1.32072
y	15.35754	-13.69589	1.66165
z	-18.27143	15.76044	-2.51099
μ [Debye]			8.35725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30208745	Eh
Final Single Point Energy	-1782.32517875
CPCM Dielectric	-0.03328138	Eh
Nuclear Repulsion	2278.2360102	Eh
Dispersion correction	-0.023091298	Eh

Report data

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