Pyridaben_CONF147_octanol

Title:	Pyridaben_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346062
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_CONF147_octanol
Cl	-2.052978	-2.652386	-1.654895
S	0.010004	-3.368136	0.790816
O	-3.173677	-0.006804	-1.373849
N	-2.206826	0.538501	0.632003
N	-1.408958	0.236548	1.641542
C	3.455521	2.308947	-0.148390
C	-2.828654	1.908097	0.687728
C	2.919279	0.884664	-0.250592
C	4.520652	2.452066	0.937315
C	4.078934	2.720364	-1.488042
C	2.294929	3.256002	0.184889
C	-4.353374	1.789002	0.673537
C	-2.308412	2.745990	-0.480957
C	-2.421938	2.596239	1.987993
C	3.345793	-0.147517	0.583998
C	1.950374	0.572115	-1.206048
C	1.854159	-1.727736	-0.473506
C	2.820267	-1.427748	0.479163
C	1.427556	-0.706565	-1.318438
C	-2.448918	-0.301868	-0.438071
C	1.240094	-3.086790	-0.552520
C	-0.918542	-1.880136	0.659680
C	-1.758356	-1.582660	-0.359399
C	-0.790936	-0.893095	1.673459
H	4.877056	3.483244	0.968619
H	4.134607	2.213812	1.930345
H	5.388594	1.816364	0.750990
H	3.357787	2.688103	-2.306109
H	4.461465	3.742052	-1.432234
H	4.913772	2.069383	-1.755671
H	2.652986	4.284240	0.273852
H	1.523743	3.245632	-0.587361
H	1.820996	2.987038	1.131275
H	-4.783288	2.774882	0.854730
H	-4.700330	1.128864	1.470492
H	-4.750487	1.428283	-0.270837
H	-2.680164	3.766101	-0.378281
H	-2.630341	2.376896	-1.451185
H	-1.217554	2.790590	-0.472431
H	-1.346805	2.751779	2.067702
H	-2.758595	2.057006	2.872872
H	-2.898405	3.576902	1.998621
H	4.099766	0.032990	1.338094
H	1.587223	1.337914	-1.880871
H	3.168612	-2.201308	1.154023
H	0.680906	-0.910779	-2.077264
H	0.766090	-3.262952	-1.516980
H	1.975254	-3.877503	-0.394689
H	-0.146186	-1.062751	2.525267

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	1.705704
S2	C22	1.758846
S2	C21	1.843049
O3	C20	1.219844
N4	C20	1.381987
N4	N5	1.321718
N4	C7	1.505181
N5	C24	1.288046
C6	C11	1.534588
C6	C10	1.533811
C6	C9	1.527659
C6	C8	1.525314
C7	C14	1.526318
C7	C12	1.529430
C7	C13	1.529229
C8	C15	1.394221
C8	C16	1.396195
C9	H26	1.091744
C9	H25	1.091481
C9	H27	1.091860
C10	H30	1.091951
C10	H29	1.092379
C10	H28	1.091021
C11	H31	1.092425
C11	H33	1.092063
C11	H32	1.091424
C12	H36	1.086121
C12	H34	1.090695
C12	H35	1.091466
C13	H38	1.086835
C13	H39	1.091803
C13	H37	1.090582
C14	H41	1.089551
C14	H40	1.089246
C14	H42	1.090336
C15	H43	1.081535
C15	C18	1.387861
C16	C19	1.385999
C16	H44	1.083380
C17	C19	1.392369
C17	C21	1.493435
C17	C18	1.389581
C18	H45	1.084055
C19	H46	1.083977
C20	C23	1.457221
C21	H47	1.088988
C21	H48	1.091145
C22	C24	1.420662
C22	C23	1.353625
C24	H49	1.081694

Solvation input


CPCM Dielectric	-0.02185295Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.30894910	Eh
Nuclear Repulsion	2505.48044778	Eh
Electronic Energy	-4287.78939688	Eh
One Electron Energy	-7422.28701899	Eh
Two Electron Energy	3134.49762211	Eh
Potential Energy	-3559.02440410	Eh
Kinetic Energy	1776.71545500	Eh
Virial Ratio	2.00314822
Dispersion correction	-0.028921049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78038	-18.31179	1.46859
y	42.76661	-41.94072	0.82589
z	6.99470	-6.00729	0.98741
μ [Debye]			4.96389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.3089491	Eh
Final Single Point Energy	-1782.33787015
CPCM Dielectric	-0.02185295	Eh
Nuclear Repulsion	2505.48044778	Eh
Dispersion correction	-0.028921049	Eh

Report data

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