Phenothrin_RS_CONF249_octanol

Title:	Phenothrin_RS_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416993
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF249_octanol
O	-1.829594	1.250191	-0.709975
O	-3.924660	1.865423	-1.139063
O	3.050166	0.953836	0.484087
C	-2.787504	-1.621325	-0.583426
C	-2.982805	-1.099120	0.803686
C	-3.563675	-0.331627	-0.374256
C	-3.642469	-2.797707	-0.995738
C	-1.421874	-1.640169	-1.225484
C	-1.903698	-0.545798	1.664169
C	-3.136326	1.020815	-0.777897
C	-0.944745	-1.274577	2.240807
C	0.048380	-0.655199	3.175531
C	-0.779691	-2.747118	2.025869
C	-1.372920	2.556170	-1.044036
C	0.128172	2.591202	-1.002276
C	0.882107	1.682209	-0.269917
C	0.770904	3.617046	-1.692933
C	2.268281	1.793081	-0.262541
C	2.150449	3.728327	-1.657054
C	2.911794	2.808563	-0.950839
C	2.945628	-0.402138	0.386158
C	2.377638	-1.059674	-0.698551
C	3.498861	-1.126932	1.437118
C	2.358806	-2.448848	-0.713744
C	3.479316	-2.511665	1.402385
C	2.904353	-3.181914	0.329787
H	-3.760607	-1.609744	1.368120
H	-4.637064	-0.427454	-0.489901
H	-3.782244	-2.822238	-2.078600
H	-4.630665	-2.768275	-0.534532
H	-3.168165	-3.737048	-0.702345
H	-1.484651	-1.412620	-2.291575
H	-0.999675	-2.642842	-1.135306
H	-0.715371	-0.950484	-0.773566
H	-1.954023	0.512703	1.901878
H	1.071717	-0.821809	2.829507
H	-0.018847	-1.107780	4.168736
H	-0.099434	0.419119	3.286096
H	-1.554240	-3.180343	1.395319
H	-0.793357	-3.277320	2.982033
H	0.189578	-2.965767	1.568942
H	-1.783958	3.284488	-0.338556
H	-1.718495	2.838075	-2.041350
H	0.404693	0.891018	0.295749
H	0.187778	4.331641	-2.261689
H	2.641937	4.528616	-2.194964
H	3.991906	2.879772	-0.928956
H	1.957797	-0.511169	-1.531573
H	3.942987	-0.601518	2.273715
H	1.914516	-2.957694	-1.559642
H	3.912101	-3.068152	2.223883
H	2.885007	-4.263473	0.307061

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.328448
O1	C14	1.423281
O2	C10	1.210485
O3	C18	1.368623
O3	C21	1.363519
C4	C5	1.494965
C4	C7	1.511569
C4	C8	1.509152
C4	C6	1.519709
C5	C9	1.486966
C5	C6	1.521185
C5	H27	1.088255
C6	H28	1.083845
C6	C10	1.474670
C7	H29	1.092121
C7	H31	1.092431
C7	H30	1.090921
C8	H32	1.091911
C8	H33	1.091667
C8	H34	1.085837
C9	H35	1.086031
C9	C11	1.335373
C11	C13	1.497270
C11	C12	1.497877
C12	H37	1.093529
C12	H36	1.093028
C12	H38	1.090061
C13	H40	1.093412
C13	H39	1.088670
C13	H41	1.093651
C14	H43	1.092487
C14	H42	1.094121
C14	C15	1.502081
C15	C17	1.393724
C15	C16	1.389617
C16	C18	1.390620
C16	H44	1.083460
C17	C19	1.384491
C17	H45	1.083589
C18	C20	1.385304
C19	H46	1.082299
C19	C20	1.387210
C20	H47	1.082678
C21	C23	1.391370
C21	C22	1.389806
C22	H48	1.082151
C22	C24	1.389385
C23	H49	1.083145
C23	C25	1.385306
C24	H50	1.082525
C24	C26	1.387070
C25	C26	1.389346
C25	H51	1.082515
C26	H52	1.081971

Solvation input


CPCM Dielectric	-0.02408931Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86323743	Eh
Nuclear Repulsion	2385.82851064	Eh
Electronic Energy	-3503.69174807	Eh
One Electron Energy	-6260.47220618	Eh
Two Electron Energy	2756.78045812	Eh
Potential Energy	-2230.65505785	Eh
Kinetic Energy	1112.79182042	Eh
Virial Ratio	2.00455738
Dispersion correction	-0.031640992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.47545	8.18666	0.71120
y	-18.29779	17.24194	-1.05586
z	5.46381	-5.35704	0.10678
μ [Debye]			3.24718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86323743	Eh
Final Single Point Energy	-1117.89487842
CPCM Dielectric	-0.02408931	Eh
Nuclear Repulsion	2385.82851064	Eh
Dispersion correction	-0.031640992	Eh

Report data

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