Pyridaben_CONF104_octanol

Title:	Pyridaben_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346098
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_CONF104_octanol
Cl	-1.874809	-2.368714	2.732968
S	0.122229	-2.765953	0.370251
O	-3.762300	-0.207454	2.292335
N	-2.930989	0.521779	0.281796
N	-2.113406	0.358495	-0.738575
C	4.720694	2.125930	-1.170530
C	-3.890688	1.673689	0.164868
C	3.756632	0.944416	-1.172719
C	4.353162	3.078242	-0.026073
C	6.150427	1.610736	-0.962446
C	4.679319	2.909919	-2.481439
C	-5.314143	1.136380	0.023536
C	-3.552083	2.485084	-1.083011
C	-3.746818	2.595726	1.377098
C	2.939128	0.634259	-2.254161
C	3.669584	0.113395	-0.050769
C	2.005024	-1.279163	-1.105390
C	2.078035	-0.457348	-2.220874
C	2.814793	-0.973372	-0.013754
C	-2.954425	-0.318094	1.382848
C	1.123358	-2.495432	-1.122544
C	-1.065572	-1.494911	0.329757
C	-1.931305	-1.339868	1.366311
C	-1.232219	-0.580619	-0.748210
H	5.031057	3.934722	-0.009533
H	3.337252	3.462058	-0.138834
H	4.418311	2.594120	0.949665
H	6.858457	2.442499	-0.953974
H	6.262763	1.079095	-0.016263
H	6.448562	0.930100	-1.762462
H	3.693175	3.334904	-2.678689
H	5.385551	3.740848	-2.435429
H	4.959501	2.295792	-3.339651
H	-5.653348	0.589683	0.900142
H	-5.398546	0.482395	-0.845932
H	-5.997773	1.973165	-0.126087
H	-3.662258	1.915728	-2.004464
H	-2.543489	2.897446	-1.052974
H	-4.249239	3.322517	-1.127342
H	-4.319499	3.505777	1.193629
H	-2.705811	2.888690	1.524686
H	-4.116848	2.158258	2.299682
H	2.954789	1.240553	-3.149595
H	4.284523	0.311853	0.818805
H	1.459101	-0.668208	-3.085864
H	2.781164	-1.588867	0.877522
H	0.490453	-2.523303	-2.010300
H	1.730226	-3.404242	-1.158977
H	-0.625372	-0.628464	-1.639448

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	1.711569
S2	C21	1.817657
S2	C22	1.740132
O3	C20	1.221503
N4	N5	1.317672
N4	C20	1.385010
N4	C7	1.503859
N5	C24	1.287835
C6	C10	1.533904
C6	C11	1.528016
C6	C9	1.533545
C6	C8	1.524925
C7	C12	1.528038
C7	C14	1.529821
C7	C13	1.526505
C8	C15	1.390693
C8	C16	1.398909
C9	H27	1.091184
C9	H26	1.091835
C9	H25	1.092416
C10	H28	1.092341
C10	H29	1.091111
C10	H30	1.091868
C11	H31	1.091787
C11	H32	1.091478
C11	H33	1.091871
C12	H34	1.087371
C12	H36	1.090847
C12	H35	1.091235
C13	H37	1.088752
C13	H38	1.090049
C13	H39	1.090544
C14	H41	1.091470
C14	H40	1.090787
C14	H42	1.086030
C15	H43	1.081499
C15	C18	1.390753
C16	H44	1.083372
C16	C19	1.383149
C17	C21	1.502311
C17	C19	1.393163
C17	C18	1.387449
C18	H45	1.084320
C19	H46	1.083669
C20	C23	1.446053
C21	H48	1.093413
C21	H47	1.090622
C22	C23	1.359403
C22	C24	1.423276
C24	H49	1.079286

Solvation input


CPCM Dielectric	-0.02578326Eh
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	-1782.31317396	Eh
Nuclear Repulsion	2374.39877910	Eh
Electronic Energy	-4156.71195306	Eh
One Electron Energy	-7159.97876805	Eh
Two Electron Energy	3003.26681499	Eh
Potential Energy	-3559.02546952	Eh
Kinetic Energy	1776.71229555	Eh
Virial Ratio	2.00315238
Dispersion correction	-0.024526607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.78389	-20.04685	1.73704
y	37.45781	-36.77088	0.68693
z	-21.60374	19.15244	-2.45130
μ [Debye]			7.83353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31317396	Eh
Final Single Point Energy	-1782.33770057
CPCM Dielectric	-0.02578326	Eh
Nuclear Repulsion	2374.3987791	Eh
Dispersion correction	-0.024526607	Eh

Report data

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