Pyridaben_CONF19_octanol

Title:	Pyridaben_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346049
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_CONF19_octanol
Cl	0.158492	-0.473660	-2.329289
S	-0.364393	-3.345278	-0.864684
O	-1.368662	1.638527	-1.111679
N	-2.635553	0.352463	0.298717
N	-2.927193	-0.823778	0.830449
C	3.387620	1.983470	0.302291
C	-3.390710	1.523502	0.866004
C	2.756650	0.605757	0.470922
C	4.863447	1.934966	0.712845
C	3.278582	2.392925	-1.172739
C	2.687973	3.048611	1.144920
C	-4.121800	2.267884	-0.251706
C	-2.415771	2.433159	1.614177
C	-4.437214	1.019924	1.856440
C	1.639239	0.378898	1.267608
C	3.277429	-0.490129	-0.225580
C	1.537073	-1.944038	0.599629
C	1.043002	-0.874639	1.335580
C	2.677971	-1.734789	-0.172127
C	-1.668599	0.542197	-0.668130
C	0.803421	-3.242929	0.568036
C	-1.271413	-1.875778	-0.526887
C	-1.006155	-0.681757	-1.106801
C	-2.293581	-1.881863	0.459613
H	4.974941	1.653747	1.762010
H	5.435393	1.222691	0.116200
H	5.328385	2.914735	0.581569
H	2.236356	2.425945	-1.497005
H	3.706404	3.386097	-1.328153
H	3.808908	1.702715	-1.830808
H	3.166381	4.016674	0.985405
H	1.635446	3.161903	0.876704
H	2.742985	2.832518	2.213753
H	-4.768413	3.022674	0.197213
H	-4.757906	1.588701	-0.821742
H	-3.455096	2.777474	-0.940668
H	-2.977497	3.227525	2.107449
H	-1.683570	2.904923	0.963373
H	-1.882707	1.877491	2.387939
H	-4.002327	0.504763	2.711281
H	-5.169132	0.359456	1.392572
H	-4.973416	1.890835	2.234522
H	1.200880	1.182448	1.843749
H	4.156919	-0.367748	-0.846356
H	0.169861	-1.011141	1.963921
H	3.090342	-2.551141	-0.754252
H	1.470798	-4.093307	0.420057
H	0.238702	-3.414925	1.484071
H	-2.582068	-2.805957	0.943217

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	1.701230
S2	C22	1.759609
S2	C21	1.851203
O3	C20	1.220097
N4	C20	1.380504
N4	N5	1.323380
N4	C7	1.504463
N5	C24	1.287838
C6	C10	1.534684
C6	C9	1.532636
C6	C11	1.527761
C6	C8	1.524681
C7	C14	1.526344
C7	C13	1.528969
C7	C12	1.529010
C8	C15	1.390964
C8	C16	1.399032
C9	H25	1.091908
C9	H27	1.092405
C9	H26	1.091074
C10	H28	1.092004
C10	H29	1.092509
C10	H30	1.091188
C11	H33	1.091845
C11	H32	1.092057
C11	H31	1.091543
C12	H36	1.085746
C12	H34	1.090571
C12	H35	1.091266
C13	H38	1.087302
C13	H39	1.091619
C13	H37	1.090812
C14	H42	1.090387
C14	H40	1.088701
C14	H41	1.089539
C15	H43	1.081568
C15	C18	1.389775
C16	H44	1.083440
C16	C19	1.382529
C17	C18	1.389008
C17	C21	1.492100
C17	C19	1.393212
C18	H45	1.084353
C19	H46	1.084136
C20	C23	1.459222
C21	H48	1.089775
C21	H47	1.091069
C22	C24	1.420580
C22	C23	1.353643
C24	H49	1.082149

Solvation input


CPCM Dielectric	-0.02377456Eh
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	-1782.30647192	Eh
Nuclear Repulsion	2551.48718743	Eh
Electronic Energy	-4333.79365935	Eh
One Electron Energy	-7514.95326421	Eh
Two Electron Energy	3181.15960486	Eh
Potential Energy	-3559.03746328	Eh
Kinetic Energy	1776.73099135	Eh
Virial Ratio	2.00313806
Dispersion correction	-0.030542666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.05185	-7.30029	-0.24845
y	28.06545	-28.74761	-0.68216
z	19.85187	-18.25974	1.59213
μ [Debye]			4.44774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30647192	Eh
Final Single Point Energy	-1782.33701459
CPCM Dielectric	-0.02377456	Eh
Nuclear Repulsion	2551.48718743	Eh
Dispersion correction	-0.030542666	Eh

Report data

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