Pyridaben_CONF7_octanol

Title:	Pyridaben_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346019
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_CONF7_octanol
Cl	0.068729	-0.584323	-2.469133
S	-0.381132	-3.390066	-0.853128
O	-1.292891	1.605856	-1.189111
N	-2.476166	0.395154	0.354424
N	-2.757647	-0.757772	0.939239
C	3.151520	2.035639	0.288159
C	-3.156199	1.601131	0.943922
C	2.612181	0.622127	0.471815
C	2.804959	2.498518	-1.133857
C	2.535970	3.025530	1.276160
C	4.672649	2.050319	0.475063
C	-3.952849	2.334249	-0.135939
C	-2.106935	2.504445	1.591799
C	-4.135366	1.152246	2.024880
C	3.114367	-0.423133	-0.310313
C	1.582934	0.315659	1.356014
C	1.513435	-1.981391	0.600741
C	2.574343	-1.694394	-0.254970
C	1.045253	-0.964283	1.422279
C	-1.585884	0.530336	-0.692250
C	0.816613	-3.300695	0.556993
C	-1.238133	-1.891746	-0.508187
C	-0.994043	-0.723647	-1.146775
C	-2.183638	-1.843174	0.551025
H	3.154233	3.520023	-1.301570
H	3.266804	1.865730	-1.893838
H	1.725738	2.483133	-1.301455
H	2.739408	2.754869	2.314183
H	2.956692	4.019040	1.110939
H	1.454156	3.111892	1.155535
H	5.185085	1.401481	-0.236606
H	5.062925	3.060018	0.329442
H	4.953333	1.728618	1.479981
H	-4.540771	3.120520	0.338921
H	-4.650505	1.657635	-0.632337
H	-3.330051	2.804146	-0.891362
H	-2.610552	3.336218	2.086100
H	-1.403221	2.925506	0.877826
H	-1.544727	1.961670	2.353911
H	-3.648499	0.645631	2.856606
H	-4.918945	0.501803	1.637073
H	-4.616959	2.046945	2.420641
H	3.925683	-0.238283	-1.003929
H	1.164045	1.077828	1.999185
H	2.964504	-2.468519	-0.905903
H	0.231176	-1.159867	2.111081
H	1.501585	-4.128937	0.369121
H	0.280918	-3.510226	1.482441
H	-2.459751	-2.745300	1.081314

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	1.702212
S2	C22	1.760227
S2	C21	1.852302
O3	C20	1.220434
N4	C20	1.380725
N4	N5	1.323056
N4	C7	1.504770
N5	C24	1.287748
C6	C9	1.535087
C6	C11	1.532639
C6	C10	1.528048
C6	C8	1.524018
C7	C14	1.526020
C7	C13	1.528619
C7	C12	1.529122
C8	C16	1.391071
C8	C15	1.398744
C9	H27	1.092265
C9	H25	1.092517
C9	H26	1.091464
C10	H28	1.091850
C10	H30	1.091939
C10	H29	1.091498
C11	H33	1.091849
C11	H32	1.092251
C11	H31	1.090896
C12	H36	1.085976
C12	H34	1.090581
C12	H35	1.091303
C13	H38	1.087319
C13	H37	1.090784
C13	H39	1.091557
C14	H42	1.090433
C14	H40	1.088791
C14	H41	1.089709
C15	H43	1.083285
C15	C18	1.382314
C16	H44	1.081683
C16	C19	1.389872
C17	C19	1.388750
C17	C21	1.492661
C17	C18	1.392887
C18	H45	1.084071
C19	H46	1.084169
C20	C23	1.459227
C21	H48	1.089645
C21	H47	1.091085
C22	C24	1.420658
C22	C23	1.353451
C24	H49	1.082255

Solvation input


CPCM Dielectric	-0.02349569Eh
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	-1782.30545286	Eh
Nuclear Repulsion	2572.15925161	Eh
Electronic Energy	-4354.46470447	Eh
One Electron Energy	-7556.32758467	Eh
Two Electron Energy	3201.86288020	Eh
Potential Energy	-3559.03759026	Eh
Kinetic Energy	1776.73213740	Eh
Virial Ratio	2.00313683
Dispersion correction	-0.031584890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01401	-7.22852	-0.21451
y	29.35266	-29.98242	-0.62976
z	20.62106	-18.95646	1.66461
μ [Debye]			4.55651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30545286	Eh
Final Single Point Energy	-1782.33703775
CPCM Dielectric	-0.02349569	Eh
Nuclear Repulsion	2572.15925161	Eh
Dispersion correction	-0.031584890	Eh

Report data

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