Pyridaben_CONF11_octanol

Title:	Pyridaben_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346094
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_CONF11_octanol
Cl	0.295618	-0.978750	2.159922
S	-0.346420	-3.445587	0.101246
O	-1.202000	1.379163	1.485580
N	-2.549459	0.461204	-0.123247
N	-2.899783	-0.566514	-0.881045
C	3.267920	2.001161	0.071976
C	-3.280353	1.745734	-0.400434
C	2.672123	0.692679	-0.432519
C	2.546955	3.222129	-0.497447
C	3.127543	2.033165	1.600276
C	4.748829	2.089931	-0.311589
C	-3.964736	2.243570	0.873336
C	-4.361370	1.497621	-1.448411
C	-2.293083	2.770182	-0.960606
C	1.551090	0.643966	-1.253793
C	3.218076	-0.528410	-0.022833
C	1.474617	-1.770015	-1.135604
C	0.964841	-0.566288	-1.602912
C	2.630213	-1.733569	-0.358213
C	-1.551939	0.411958	0.828346
C	0.725986	-3.040672	-1.355306
C	-1.233074	-1.925369	0.152229
C	-0.914078	-0.893476	0.967622
C	-2.290375	-1.694860	-0.768655
H	3.002363	4.134174	-0.107868
H	2.607647	3.268495	-1.586538
H	1.491933	3.243808	-0.216941
H	3.523371	2.968024	2.003639
H	2.079825	1.957547	1.899523
H	3.668817	1.215132	2.078206
H	5.180937	3.023847	0.054431
H	5.335638	1.273781	0.112250
H	4.880662	2.066664	-1.395089
H	-4.581871	3.108017	0.625836
H	-3.266902	2.551213	1.646791
H	-4.623147	1.477323	1.285921
H	-4.880015	2.442746	-1.611550
H	-5.101353	0.767120	-1.122592
H	-3.956925	1.173993	-2.406225
H	-1.802152	2.383271	-1.855517
H	-1.528908	3.061872	-0.244527
H	-2.837011	3.671367	-1.246370
H	1.094849	1.553628	-1.619858
H	4.103589	-0.543410	0.601347
H	0.080398	-0.562836	-2.230295
H	3.056846	-2.657801	0.014605
H	0.099399	-2.999659	-2.245854
H	1.384405	-3.906182	-1.444823
H	-2.624905	-2.486311	-1.426691

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	1.700651
S2	C22	1.760630
S2	C21	1.853525
O3	C20	1.220614
N4	C20	1.379493
N4	N5	1.324080
N4	C7	1.503681
N5	C24	1.287313
C6	C10	1.535067
C6	C11	1.532349
C6	C9	1.528004
C6	C8	1.523684
C7	C12	1.529284
C7	C13	1.525914
C7	C14	1.529048
C8	C15	1.390532
C8	C16	1.398916
C9	H25	1.091327
C9	H26	1.091766
C9	H27	1.091891
C10	H29	1.092236
C10	H28	1.092402
C10	H30	1.091134
C11	H33	1.091739
C11	H31	1.092194
C11	H32	1.090910
C12	H35	1.086209
C12	H34	1.090587
C12	H36	1.091268
C13	H37	1.090352
C13	H38	1.089663
C13	H39	1.088907
C14	H42	1.090712
C14	H40	1.091595
C14	H41	1.087113
C15	H43	1.081501
C15	C18	1.389348
C16	C19	1.382198
C16	H44	1.083494
C17	C19	1.393222
C17	C21	1.491069
C17	C18	1.388239
C18	H45	1.084371
C19	H46	1.084073
C20	C23	1.459597
C21	H48	1.091163
C21	H47	1.089665
C22	C24	1.420932
C22	C23	1.353302
C24	H49	1.082274

Solvation input


CPCM Dielectric	-0.02327131Eh
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	-1782.30538015	Eh
Nuclear Repulsion	2569.48291179	Eh
Electronic Energy	-4351.78829194	Eh
One Electron Energy	-7550.95124707	Eh
Two Electron Energy	3199.16295513	Eh
Potential Energy	-3559.05043591	Eh
Kinetic Energy	1776.74505576	Eh
Virial Ratio	2.00312950
Dispersion correction	-0.031423385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.87296	-6.23974	-0.36678
y	31.97209	-32.27939	-0.30730
z	-13.05886	11.39208	-1.66678
μ [Debye]			4.40773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30538015	Eh
Final Single Point Energy	-1782.33680354
CPCM Dielectric	-0.02327131	Eh
Nuclear Repulsion	2569.48291179	Eh
Dispersion correction	-0.031423385	Eh

Report data

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