Pyridaben_CONF84_octanol

Title:	Pyridaben_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346014
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_CONF84_octanol
Cl	-2.190850	-1.778455	-2.246571
S	-0.220249	-3.371336	-0.299415
O	-3.162039	0.681684	-1.075392
N	-2.072380	0.528193	0.935166
N	-1.304813	-0.146476	1.773426
C	3.372573	2.304304	-0.521208
C	-2.562164	1.858962	1.432326
C	2.938688	0.866609	-0.262348
C	3.874551	2.995050	0.745858
C	4.500746	2.324599	-1.559601
C	2.172573	3.095214	-1.057594
C	-4.087912	1.846768	1.530828
C	-2.057879	2.965032	0.504168
C	-1.997326	2.117085	2.826464
C	2.477179	0.076297	-1.320950
C	2.949421	0.288779	1.002082
C	2.012408	-1.773960	0.155535
C	2.023856	-1.214349	-1.121067
C	2.490068	-1.007749	1.208209
C	-2.426118	0.067847	-0.319040
C	1.454205	-3.141474	0.411742
C	-0.986889	-1.867216	0.154874
C	-1.820459	-1.202503	-0.681420
C	-0.789254	-1.275057	1.433967
H	4.174667	4.018227	0.513218
H	3.105424	3.052677	1.518491
H	4.744341	2.492005	1.173230
H	4.193459	1.896304	-2.514881
H	4.821016	3.350842	-1.752588
H	5.371903	1.766302	-1.210916
H	2.454046	4.132811	-1.251807
H	1.789949	2.680426	-1.991625
H	1.350056	3.104236	-0.338627
H	-4.430637	1.023343	2.159857
H	-4.581178	1.769209	0.565343
H	-4.420229	2.775803	1.995684
H	-2.485181	2.917941	-0.494007
H	-0.970082	2.931789	0.415490
H	-2.323619	3.933391	0.930180
H	-2.359342	3.093702	3.149351
H	-0.908189	2.147933	2.841391
H	-2.329700	1.383683	3.560100
H	2.453782	0.478725	-2.326559
H	3.299957	0.845771	1.860196
H	1.650488	-1.782466	-1.965306
H	2.491854	-1.415972	2.212424
H	2.039227	-3.921101	-0.081944
H	1.448646	-3.372845	1.476403
H	-0.193893	-1.766320	2.191002

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	1.708393
S2	C22	1.748283
S2	C21	1.833679
O3	C20	1.220837
N4	N5	1.321748
N4	C20	1.382057
N4	C7	1.502665
N5	C24	1.286363
C6	C11	1.534030
C6	C9	1.527929
C6	C10	1.533443
C6	C8	1.523887
C7	C12	1.528973
C7	C14	1.526201
C7	C13	1.529435
C8	C15	1.399365
C8	C16	1.390247
C9	H25	1.091367
C9	H27	1.091895
C9	H26	1.091714
C10	H30	1.091875
C10	H28	1.091065
C10	H29	1.092242
C11	H31	1.092499
C11	H32	1.091267
C11	H33	1.092488
C12	H35	1.086963
C12	H36	1.090702
C12	H34	1.091406
C13	H38	1.091912
C13	H39	1.090790
C13	H37	1.086811
C14	H40	1.090455
C14	H41	1.089676
C14	H42	1.089299
C15	H43	1.083395
C15	C18	1.382470
C16	H44	1.081423
C16	C19	1.390855
C17	C19	1.386853
C17	C21	1.499109
C17	C18	1.393918
C18	H45	1.083928
C19	H46	1.084019
C20	C23	1.453249
C21	H48	1.089526
C21	H47	1.092609
C22	C23	1.355017
C22	C24	1.423303
C24	H49	1.081155

Solvation input


CPCM Dielectric	-0.02526541Eh
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	-1782.30945835	Eh
Nuclear Repulsion	2501.59436277	Eh
Electronic Energy	-4283.90382112	Eh
One Electron Energy	-7414.65870787	Eh
Two Electron Energy	3130.75488675	Eh
Potential Energy	-3559.03915858	Eh
Kinetic Energy	1776.72970024	Eh
Virial Ratio	2.00314047
Dispersion correction	-0.027949483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97582	-20.05139	1.92443
y	38.01877	-37.95315	0.06562
z	14.93504	-13.11269	1.82235
μ [Debye]			6.73874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30945835	Eh
Final Single Point Energy	-1782.33740783
CPCM Dielectric	-0.02526541	Eh
Nuclear Repulsion	2501.59436277	Eh
Dispersion correction	-0.027949483	Eh

Report data

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