Pyridaben_CONF139_octanol

Title:	Pyridaben_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346067
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_CONF139_octanol
Cl	-1.258940	-2.357096	2.358711
S	-0.258365	-3.188099	-0.674753
O	-2.629498	0.176327	2.366838
N	-2.619891	0.555007	0.107129
N	-2.243775	0.209824	-1.111317
C	3.790152	2.253895	-1.071827
C	-3.399380	1.839909	0.205679
C	3.147672	0.901771	-0.777748
C	4.787007	2.593013	0.043285
C	4.539788	2.264534	-2.403250
C	2.702042	3.332594	-1.125125
C	-4.753252	1.580516	0.868388
C	-3.660154	2.381311	-1.196864
C	-2.574904	2.871850	0.974158
C	2.444158	0.710317	0.412983
C	3.233032	-0.184530	-1.647371
C	1.962219	-1.589577	-0.145601
C	1.864126	-0.508728	0.726399
C	2.648493	-1.405364	-1.339944
C	-2.308615	-0.168408	1.241578
C	1.336430	-2.902642	0.192687
C	-1.160157	-1.739003	-0.261242
C	-1.569255	-1.396278	0.983708
C	-1.549832	-0.857566	-1.306330
H	5.579513	1.844783	0.109613
H	5.259195	3.559364	-0.147971
H	4.306836	2.654979	1.020985
H	5.350820	1.533991	-2.427312
H	3.881721	2.065939	-3.251383
H	4.986274	3.247306	-2.565478
H	1.972758	3.122964	-1.910231
H	2.158759	3.418159	-0.182561
H	3.144421	4.309130	-1.335318
H	-4.680484	1.324572	1.921284
H	-5.292412	0.782701	0.354617
H	-5.358113	2.484767	0.792863
H	-4.235534	3.300806	-1.085819
H	-4.248135	1.697532	-1.808487
H	-2.746417	2.627532	-1.735073
H	-1.608848	3.033794	0.492796
H	-2.401713	2.596887	2.011580
H	-3.107587	3.823764	0.971274
H	2.349138	1.522449	1.123639
H	3.766859	-0.097342	-2.584045
H	1.344279	-0.621043	1.670748
H	2.737400	-2.227444	-2.041116
H	1.950012	-3.738003	-0.150243
H	1.196732	-3.022561	1.265485
H	-1.268437	-1.064285	-2.330284

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	1.705901
S2	C21	1.837746
S2	C22	1.756160
O3	C20	1.219844
N4	N5	1.321070
N4	C20	1.381013
N4	C7	1.506084
N5	C24	1.287986
C6	C11	1.533107
C6	C9	1.533687
C6	C10	1.527990
C6	C8	1.525615
C7	C13	1.525859
C7	C12	1.529522
C7	C14	1.528144
C8	C16	1.394124
C8	C15	1.396219
C9	H25	1.091931
C9	H27	1.091009
C9	H26	1.092417
C10	H29	1.091706
C10	H30	1.091562
C10	H28	1.091808
C11	H32	1.091286
C11	H33	1.092476
C11	H31	1.091875
C12	H34	1.085998
C12	H36	1.090519
C12	H35	1.091404
C13	H39	1.088673
C13	H37	1.090350
C13	H38	1.089660
C14	H40	1.091421
C14	H42	1.090825
C14	H41	1.087127
C15	H43	1.083337
C15	C18	1.385907
C16	H44	1.081634
C16	C19	1.388032
C17	C21	1.493382
C17	C18	1.392207
C17	C19	1.389734
C18	H45	1.083813
C19	H46	1.084141
C20	C23	1.456302
C21	H47	1.091747
C21	H48	1.088481
C22	C24	1.421614
C22	C23	1.354519
C24	H49	1.081849

Solvation input


CPCM Dielectric	-0.02191397Eh
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	-1782.30983181	Eh
Nuclear Repulsion	2457.74041338	Eh
Electronic Energy	-4240.05024519	Eh
One Electron Energy	-7326.86870138	Eh
Two Electron Energy	3086.81845620	Eh
Potential Energy	-3559.03018534	Eh
Kinetic Energy	1776.72035353	Eh
Virial Ratio	2.00314595
Dispersion correction	-0.026869276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.34920	-15.41042	0.93877
y	39.92613	-39.26321	0.66292
z	-14.58808	13.12673	-1.46135
μ [Debye]			4.72549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30983181	Eh
Final Single Point Energy	-1782.33670108
CPCM Dielectric	-0.02191397	Eh
Nuclear Repulsion	2457.74041338	Eh
Dispersion correction	-0.026869276	Eh

Report data

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