Pyridaben_CONF52_octanol

Title:	Pyridaben_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346028
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_CONF52_octanol
Cl	0.247265	-0.061877	-2.209889
S	-0.355876	-3.135825	-1.247268
O	-1.414505	1.834929	-0.825853
N	-2.743679	0.346053	0.297695
N	-3.039501	-0.896432	0.643173
C	3.623550	1.823483	0.556019
C	-3.594848	1.412566	0.931723
C	2.951782	0.455279	0.522028
C	4.881350	1.872855	-0.309843
C	2.632242	2.869430	0.027637
C	4.017167	2.175485	1.994939
C	-2.732370	2.270604	1.857318
C	-4.688994	0.755643	1.769034
C	-4.271157	2.248890	-0.155123
C	3.413500	-0.596969	-0.267067
C	1.801406	0.227623	1.279379
C	1.567486	-2.007212	0.394494
C	2.730823	-1.802309	-0.335934
C	1.123775	-0.978931	1.222127
C	-1.715286	0.683144	-0.559397
C	0.756414	-3.247217	0.224726
C	-1.277510	-1.725789	-0.735536
C	-0.991509	-0.457468	-1.113077
C	-2.358554	-1.882999	0.173169
H	5.638018	1.158282	0.020247
H	4.667297	1.675779	-1.362106
H	5.328857	2.866793	-0.253103
H	1.730301	2.926921	0.639044
H	3.089134	3.861727	0.023730
H	2.323074	2.642432	-0.994581
H	4.724787	1.450406	2.402300
H	4.493349	3.157984	2.029657
H	3.155277	2.209234	2.662863
H	-3.374140	2.979411	2.382175
H	-1.974881	2.844024	1.329247
H	-2.238296	1.653989	2.610335
H	-5.295400	1.554902	2.196140
H	-4.294247	0.165201	2.594365
H	-5.348964	0.122163	1.177279
H	-4.837017	1.613715	-0.838831
H	-3.575454	2.848038	-0.735373
H	-4.976795	2.932624	0.317968
H	4.310043	-0.484755	-0.861478
H	1.408668	1.008788	1.919181
H	3.102050	-2.586470	-0.986130
H	0.229907	-1.116334	1.820316
H	1.374982	-4.122716	0.021389
H	0.146804	-3.464691	1.101797
H	-2.655701	-2.869334	0.504600

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	1.701191
S2	C22	1.760534
S2	C21	1.848341
O3	C20	1.219867
N4	C20	1.380518
N4	N5	1.323116
N4	C7	1.504636
N5	C24	1.287597
C6	C10	1.534889
C6	C11	1.532753
C6	C9	1.527814
C6	C8	1.524602
C7	C13	1.526366
C7	C12	1.528667
C7	C14	1.529074
C8	C16	1.395985
C8	C15	1.393944
C9	H26	1.091749
C9	H27	1.091510
C9	H25	1.091843
C10	H28	1.091156
C10	H29	1.092437
C10	H30	1.091807
C11	H31	1.091975
C11	H32	1.092364
C11	H33	1.090924
C12	H35	1.086949
C12	H36	1.091493
C12	H34	1.090757
C13	H37	1.090396
C13	H38	1.088861
C13	H39	1.089510
C14	H41	1.086127
C14	H42	1.090519
C14	H40	1.091376
C15	H43	1.081529
C15	C18	1.386952
C16	H44	1.083424
C16	C19	1.385003
C17	C21	1.491399
C17	C19	1.392558
C17	C18	1.388835
C18	H45	1.084192
C19	H46	1.084301
C20	C23	1.459935
C21	H47	1.091087
C21	H48	1.090033
C22	C23	1.353873
C22	C24	1.420956
C24	H49	1.082127

Solvation input


CPCM Dielectric	-0.02407751Eh
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	-1782.30702899	Eh
Nuclear Repulsion	2534.06456333	Eh
Electronic Energy	-4316.37159232	Eh
One Electron Energy	-7480.12012195	Eh
Two Electron Energy	3163.74852962	Eh
Potential Energy	-3559.04251000	Eh
Kinetic Energy	1776.73548101	Eh
Virial Ratio	2.00313583
Dispersion correction	-0.029799589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61095	-6.97266	-0.36171
y	24.08183	-24.99595	-0.91412
z	22.02338	-20.58961	1.43376
μ [Debye]			4.41873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30702899	Eh
Final Single Point Energy	-1782.33682858
CPCM Dielectric	-0.02407751	Eh
Nuclear Repulsion	2534.06456333	Eh
Dispersion correction	-0.029799589	Eh

Report data

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