Pyridaben_CONF149_octanol

Title:	Pyridaben_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346061
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_CONF149_octanol
Cl	-1.607419	-2.182128	2.766495
S	-0.053701	-3.191124	0.225234
O	-3.095800	0.266699	2.291661
N	-2.486811	0.577725	0.101245
N	-1.880986	0.144183	-0.988288
C	3.896002	2.250576	-0.886553
C	-3.217219	1.883314	-0.038484
C	3.238251	0.876015	-0.954064
C	4.583977	2.611774	-2.206010
C	2.799773	3.284412	-0.596474
C	4.948486	2.319076	0.223120
C	-4.714818	1.660258	0.172493
C	-3.007364	2.434259	-1.446572
C	-2.646407	2.898025	0.953567
C	2.729355	0.368854	-2.148315
C	3.049714	0.101610	0.192494
C	1.872848	-1.605021	-1.045375
C	2.058803	-0.845538	-2.193822
C	2.384353	-1.113369	0.150776
C	-2.488019	-0.111867	1.302242
C	1.136761	-2.911945	-1.127081
C	-1.019783	-1.740532	0.186855
C	-1.687445	-1.319521	1.290991
C	-1.192428	-0.943680	-0.979588
H	5.093349	3.571856	-2.106581
H	5.332814	1.869181	-2.488721
H	3.883456	2.713192	-3.035487
H	3.221539	4.290699	-0.535712
H	2.039952	3.288962	-1.380947
H	2.296318	3.078355	0.350511
H	5.439423	3.293822	0.206703
H	4.521663	2.199760	1.219542
H	5.721962	1.558915	0.096213
H	-5.245328	2.591108	-0.032860
H	-4.963712	1.358368	1.186497
H	-5.096966	0.904867	-0.516351
H	-3.537282	3.385517	-1.505907
H	-3.410749	1.783994	-2.221808
H	-1.958512	2.627718	-1.671204
H	-1.569345	3.011649	0.817289
H	-2.837242	2.640627	1.992016
H	-3.105759	3.869629	0.766894
H	2.837372	0.923156	-3.071098
H	3.417799	0.444748	1.150315
H	1.666504	-1.198561	-3.140907
H	2.251158	-1.672430	1.069475
H	0.647052	-3.030268	-2.094043
H	1.819384	-3.759366	-1.020626
H	-0.759747	-1.224968	-1.928374

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	1.711025
S2	C21	1.823156
S2	C22	1.743274
O3	C20	1.221335
N4	N5	1.319873
N4	C20	1.384894
N4	C7	1.502525
N5	C24	1.287491
C6	C10	1.534497
C6	C9	1.531255
C6	C11	1.530944
C6	C8	1.525324
C7	C13	1.526529
C7	C12	1.528747
C7	C14	1.529585
C8	C16	1.396368
C8	C15	1.393708
C9	H26	1.091846
C9	H25	1.091377
C9	H27	1.090434
C10	H28	1.092791
C10	H30	1.092111
C10	H29	1.092129
C11	H32	1.090537
C11	H31	1.091521
C11	H33	1.091886
C12	H35	1.086872
C12	H34	1.090914
C12	H36	1.091402
C13	H39	1.089943
C13	H37	1.090516
C13	H38	1.089291
C14	H41	1.086760
C14	H40	1.091579
C14	H42	1.090810
C15	C18	1.387969
C15	H43	1.081872
C16	H44	1.081966
C16	C19	1.385864
C17	C21	1.502182
C17	C18	1.389361
C17	C19	1.390732
C18	H45	1.084202
C19	H46	1.083650
C20	C23	1.448956
C21	H48	1.093357
C21	H47	1.090335
C22	C23	1.357254
C22	C24	1.423154
C24	H49	1.080060

Solvation input


CPCM Dielectric	-0.02522670Eh
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	-1782.31091877	Eh
Nuclear Repulsion	2444.59848427	Eh
Electronic Energy	-4226.90940303	Eh
One Electron Energy	-7300.53367041	Eh
Two Electron Energy	3073.62426738	Eh
Potential Energy	-3559.02928262	Eh
Kinetic Energy	1776.71836386	Eh
Virial Ratio	2.00314769
Dispersion correction	-0.026075007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62303	-17.18217	1.44086
y	39.48275	-39.06661	0.41614
z	-20.57676	18.10449	-2.47227
μ [Debye]			7.34986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31091877	Eh
Final Single Point Energy	-1782.33699377
CPCM Dielectric	-0.0252267	Eh
Nuclear Repulsion	2444.59848427	Eh
Dispersion correction	-0.026075007	Eh

Report data

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