Pyridaben_CONF15_octanol

Title:	Pyridaben_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346060
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_CONF15_octanol
Cl	0.434321	-0.895346	2.126197
S	-0.316564	-3.430688	0.196485
O	-1.149175	1.422258	1.499102
N	-2.584329	0.442472	0.006524
N	-2.966321	-0.610202	-0.699500
C	3.303358	2.005118	-0.151220
C	-3.358085	1.706312	-0.249759
C	2.676563	0.688216	-0.591262
C	4.755622	2.085274	-0.633828
C	2.545140	3.216278	-0.693206
C	3.265255	2.066103	1.382014
C	-4.497597	1.414779	-1.222264
C	-2.432441	2.740365	-0.890709
C	-3.969995	2.219628	1.054135
C	1.505753	0.626101	-1.339070
C	3.247089	-0.525716	-0.193956
C	1.436318	-1.784714	-1.171479
C	0.897691	-0.589132	-1.627591
C	2.638406	-1.735783	-0.468892
C	-1.524228	0.433269	0.890065
C	0.676531	-3.058554	-1.322703
C	-1.214317	-1.917268	0.255900
C	-0.855482	-0.858034	1.018093
C	-2.333165	-1.726534	-0.598493
H	5.209949	3.026562	-0.317020
H	5.370176	1.278421	-0.231871
H	4.816463	2.038524	-1.722882
H	3.025473	4.134964	-0.351980
H	2.532078	3.242934	-1.784649
H	1.511378	3.244159	-0.342810
H	3.690605	3.006676	1.739565
H	2.239663	2.000793	1.752019
H	3.834716	1.254962	1.838559
H	-5.043918	2.346365	-1.372818
H	-5.202193	0.678377	-0.836562
H	-4.147934	1.077051	-2.196782
H	-3.016349	3.619688	-1.165501
H	-1.982603	2.344858	-1.803340
H	-1.636152	3.070924	-0.228037
H	-3.230114	2.554217	1.775804
H	-4.589267	1.453119	1.523031
H	-4.614763	3.069665	0.828007
H	1.029086	1.529715	-1.693580
H	4.170239	-0.530406	0.373241
H	-0.024733	-0.596647	-2.197617
H	3.087018	-2.653748	-0.106399
H	0.002806	-3.036531	-2.178836
H	1.328947	-3.926720	-1.428724
H	-2.698467	-2.539920	-1.211854

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	1.700846
S2	C22	1.760662
S2	C21	1.852742
O3	C20	1.220529
N4	C20	1.380052
N4	N5	1.323824
N4	C7	1.503885
N5	C24	1.287356
C6	C11	1.534919
C6	C9	1.532451
C6	C10	1.528251
C6	C8	1.523397
C7	C12	1.526186
C7	C13	1.528692
C7	C14	1.529074
C8	C15	1.390637
C8	C16	1.398922
C9	H27	1.091754
C9	H25	1.092155
C9	H26	1.090989
C10	H30	1.091888
C10	H28	1.091393
C10	H29	1.091847
C11	H32	1.092249
C11	H31	1.092448
C11	H33	1.091178
C12	H34	1.090406
C12	H35	1.089729
C12	H36	1.089041
C13	H39	1.087419
C13	H37	1.090719
C13	H38	1.091639
C14	H40	1.086361
C14	H42	1.090607
C14	H41	1.091282
C15	H43	1.081391
C15	C18	1.389163
C16	C19	1.382153
C16	H44	1.083485
C17	C19	1.393212
C17	C21	1.490910
C17	C18	1.388371
C18	H45	1.084367
C19	H46	1.084119
C20	C23	1.459820
C21	H48	1.091146
C21	H47	1.089658
C22	C24	1.420629
C22	C23	1.353395
C24	H49	1.082245

Solvation input


CPCM Dielectric	-0.02335336Eh
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	-1782.30544907	Eh
Nuclear Repulsion	2565.07849842	Eh
Electronic Energy	-4347.38394749	Eh
One Electron Energy	-7542.14568343	Eh
Two Electron Energy	3194.76173594	Eh
Potential Energy	-3559.04831177	Eh
Kinetic Energy	1776.74286270	Eh
Virial Ratio	2.00313078
Dispersion correction	-0.031177959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.93025	-5.39031	-0.46006
y	31.36745	-31.73084	-0.36340
z	-13.83256	12.21112	-1.62144
μ [Debye]			4.38250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30544907	Eh
Final Single Point Energy	-1782.33662703
CPCM Dielectric	-0.02335336	Eh
Nuclear Repulsion	2565.07849842	Eh
Dispersion correction	-0.031177959	Eh

Report data

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