Pyridaben_CONF16_octanol

Title:	Pyridaben_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346053
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_CONF16_octanol
Cl	0.453860	-0.581961	-2.338054
S	-0.297942	-3.374284	-0.810930
O	-1.166604	1.609161	-1.405810
N	-2.602354	0.410277	-0.083437
N	-2.982546	-0.737123	0.456170
C	3.294326	1.953949	0.718704
C	-3.384536	1.619504	0.353210
C	2.629968	0.587685	0.841530
C	3.344110	2.340414	-0.765710
C	2.527154	3.042557	1.467356
C	4.719098	1.892177	1.280852
C	-2.474108	2.531864	1.174764
C	-4.548205	1.179279	1.237806
C	-3.965324	2.337897	-0.865658
C	1.429825	0.387821	1.515029
C	3.209110	-0.526191	0.224285
C	1.372306	-1.946159	0.880962
C	0.812913	-0.857823	1.536910
C	2.593157	-1.763360	0.235086
C	-1.534413	0.539226	-0.948102
C	0.630436	-3.237575	0.785062
C	-1.209075	-1.876652	-0.660439
C	-0.851581	-0.714138	-1.254057
C	-2.339070	-1.821940	0.199247
H	3.799152	3.325656	-0.890943
H	3.930147	1.633026	-1.354961
H	2.341298	2.380612	-1.196632
H	1.513628	3.173278	1.082037
H	2.457973	2.839415	2.537909
H	3.040161	3.999055	1.352028
H	5.208863	2.864202	1.187923
H	4.717542	1.622310	2.338882
H	5.340390	1.165511	0.755127
H	-2.072737	2.000235	2.039692
H	-3.057383	3.375013	1.547542
H	-1.642829	2.936482	0.602024
H	-5.244463	0.520736	0.718762
H	-5.095986	2.077308	1.525563
H	-4.224780	0.684468	2.152214
H	-4.655747	3.109046	-0.521588
H	-4.532150	1.647158	-1.492156
H	-3.213761	2.824262	-1.480617
H	0.940984	1.206893	2.024833
H	4.151882	-0.424384	-0.299697
H	-0.128706	-0.970391	2.062871
H	3.056976	-2.595139	-0.282894
H	1.297295	-4.101181	0.774829
H	-0.073028	-3.367828	1.607301
H	-2.704725	-2.719953	0.680012

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	1.701968
S2	C22	1.759464
S2	C21	1.851423
O3	C20	1.220468
N4	N5	1.323725
N4	C20	1.380135
N4	C7	1.504892
N5	C24	1.287206
C6	C9	1.534705
C6	C11	1.532906
C6	C10	1.527776
C6	C8	1.524183
C7	C13	1.526576
C7	C12	1.528473
C7	C14	1.529393
C8	C15	1.390644
C8	C16	1.398970
C9	H25	1.092451
C9	H26	1.091354
C9	H27	1.092219
C10	H28	1.092151
C10	H30	1.091497
C10	H29	1.091850
C11	H32	1.091906
C11	H31	1.092400
C11	H33	1.091070
C12	H36	1.087553
C12	H34	1.091709
C12	H35	1.090905
C13	H38	1.090561
C13	H39	1.088845
C13	H37	1.089890
C14	H42	1.086081
C14	H40	1.090752
C14	H41	1.091289
C15	H43	1.081547
C15	C18	1.390212
C16	H44	1.083393
C16	C19	1.382064
C17	C21	1.492422
C17	C18	1.388403
C17	C19	1.393215
C18	H45	1.084414
C19	H46	1.084107
C20	C23	1.459722
C21	H47	1.091156
C21	H48	1.089910
C22	C23	1.353375
C22	C24	1.420895
C24	H49	1.082250

Solvation input


CPCM Dielectric	-0.02378693Eh
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	-1782.30656152	Eh
Nuclear Repulsion	2555.46597052	Eh
Electronic Energy	-4337.77253205	Eh
One Electron Energy	-7522.91069925	Eh
Two Electron Energy	3185.13816720	Eh
Potential Energy	-3559.03465132	Eh
Kinetic Energy	1776.72808979	Eh
Virial Ratio	2.00313974
Dispersion correction	-0.030736492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79012	-5.25425	-0.46413
y	28.91413	-29.53497	-0.62085
z	20.31931	-18.70579	1.61352
μ [Debye]			4.54996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30656152	Eh
Final Single Point Energy	-1782.33729801
CPCM Dielectric	-0.02378693	Eh
Nuclear Repulsion	2555.46597052	Eh
Dispersion correction	-0.030736492	Eh

Report data

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