Phenothrin_RR_CONF257_octanol

Title:	Phenothrin_RR_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417420
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_RR_CONF257_octanol
O	0.248320	-2.321980	0.782505
O	0.160105	-3.124212	-1.295947
O	2.798719	2.185737	0.250097
C	-2.785905	-2.133471	0.741612
C	-2.228313	-0.837904	0.253197
C	-1.785282	-2.135036	-0.401253
C	-4.193154	-2.506837	0.337751
C	-2.423706	-2.636185	2.118143
C	-3.056907	0.140656	-0.496263
C	-0.381852	-2.584508	-0.358826
C	-2.764111	0.698811	-1.674112
C	-3.693912	1.691200	-2.305311
C	-1.523906	0.410369	-2.464687
C	1.660342	-2.551226	0.837955
C	2.402441	-1.461689	0.118269
C	2.237213	-0.144082	0.535831
C	3.235488	-1.747927	-0.955198
C	2.891596	0.878494	-0.135057
C	3.907376	-0.719056	-1.601606
C	3.731388	0.596782	-1.206051
C	1.619700	2.693601	0.723603
C	0.391737	2.375652	0.155006
C	1.700359	3.605010	1.767644
C	-0.758608	2.972653	0.649439
C	0.542628	4.204060	2.243117
C	-0.691068	3.887265	1.692110
H	-1.488798	-0.392584	0.915731
H	-2.221176	-2.332563	-1.374360
H	-4.443989	-2.168448	-0.667676
H	-4.919851	-2.070000	1.025894
H	-4.325962	-3.590172	0.364910
H	-1.494211	-2.222656	2.500808
H	-2.342410	-3.724943	2.133533
H	-3.211601	-2.360255	2.822095
H	-3.980226	0.440821	-0.006233
H	-4.590333	1.855907	-1.707497
H	-4.007517	1.357371	-3.298215
H	-3.200307	2.656183	-2.447446
H	-1.041995	1.342629	-2.769007
H	-1.769674	-0.120765	-3.388843
H	-0.787982	-0.182406	-1.926390
H	1.915907	-3.535931	0.444095
H	1.896707	-2.545324	1.901701
H	1.601467	0.076483	1.385651
H	3.360612	-2.771375	-1.285630
H	4.561199	-0.940592	-2.435127
H	4.243479	1.403014	-1.716469
H	0.328098	1.674816	-0.667694
H	2.664276	3.845871	2.198617
H	-1.714246	2.719665	0.208124
H	0.609077	4.917718	3.054269
H	-1.593099	4.351280	2.068527

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	C14	1.431585
O1	C10	1.329915
O2	C10	1.209625
O3	C21	1.368291
O3	C18	1.365963
C4	C8	1.509552
C4	C5	1.492633
C4	C7	1.510912
C4	C6	1.519009
C5	C6	1.518925
C5	H27	1.088184
C5	C9	1.485206
C6	H28	1.084416
C6	C10	1.474259
C7	H29	1.090096
C7	H31	1.091783
C7	H30	1.091996
C8	H33	1.091897
C8	H34	1.092000
C8	H32	1.086922
C9	C11	1.335887
C9	H35	1.087541
C11	C12	1.499259
C11	C13	1.498772
C12	H36	1.089991
C12	H38	1.093179
C12	H37	1.093457
C13	H41	1.087534
C13	H40	1.093878
C13	H39	1.092684
C14	C15	1.501915
C14	H43	1.089706
C14	H42	1.090909
C15	C16	1.392030
C15	C17	1.388608
C16	H44	1.083982
C16	C18	1.387072
C17	H45	1.082722
C17	C19	1.388471
C18	C20	1.389835
C19	H46	1.082275
C19	C20	1.385231
C20	H47	1.082947
C21	C23	1.388234
C21	C22	1.390067
C22	C24	1.387144
C22	H48	1.082615
C23	H49	1.082999
C23	C25	1.387543
C24	C26	1.388611
C24	H50	1.082592
C25	H51	1.082447
C25	C26	1.387795
C26	H52	1.081970

Solvation input


CPCM Dielectric	-0.02425844Eh
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	-1117.86526290	Eh
Nuclear Repulsion	2360.57960365	Eh
Electronic Energy	-3478.44486656	Eh
One Electron Energy	-6210.31595930	Eh
Two Electron Energy	2731.87109275	Eh
Potential Energy	-2230.68007698	Eh
Kinetic Energy	1112.81481408	Eh
Virial Ratio	2.00453844
Dispersion correction	-0.029278227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.40746	23.62628	-0.78117
y	-2.35462	2.79756	0.44293
z	-2.50628	3.35396	0.84768
μ [Debye]			3.13887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8652629	Eh
Final Single Point Energy	-1117.89454113
CPCM Dielectric	-0.02425844	Eh
Nuclear Repulsion	2360.57960365	Eh
Dispersion correction	-0.029278227	Eh

Report data

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