Phenothrin_RR_CONF100_octanol

Title:	Phenothrin_RR_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461679
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF100_octanol
O	0.344927	-1.986872	-1.474416
O	0.076616	-3.032008	0.480875
O	1.986756	2.080529	1.107736
C	-2.975866	-2.933756	-0.365176
C	-2.667959	-1.882046	0.641742
C	-1.797169	-1.998830	-0.597088
C	-4.141843	-2.730998	-1.302495
C	-2.741517	-4.381864	-0.012802
C	-3.512517	-0.674819	0.833822
C	-0.393615	-2.414173	-0.444838
C	-3.036504	0.539564	1.121150
C	-3.943450	1.717737	1.300554
C	-1.573904	0.834694	1.258913
C	1.755647	-2.163893	-1.387081
C	2.385978	-1.257698	-0.363866
C	1.868073	0.011926	-0.130776
C	3.518445	-1.677131	0.325635
C	2.489298	0.850470	0.785601
C	4.130927	-0.828712	1.235900
C	3.625110	0.440692	1.469220
C	1.480452	2.916388	0.153716
C	1.963398	2.961830	-1.148446
C	0.474813	3.783465	0.562664
C	1.411673	3.866836	-2.044563
C	-0.059061	4.688935	-0.341423
C	0.399477	4.730830	-1.651002
H	-2.183893	-2.255065	1.541773
H	-1.958694	-1.249379	-1.363811
H	-4.001863	-3.308217	-2.218580
H	-4.274557	-1.687547	-1.589053
H	-5.071248	-3.069241	-0.839212
H	-2.462182	-4.960755	-0.895602
H	-3.660989	-4.816212	0.385259
H	-1.967234	-4.520092	0.738802
H	-4.587880	-0.806356	0.748372
H	-4.990702	1.462007	1.138761
H	-3.680133	2.520563	0.606268
H	-3.849460	2.137991	2.305332
H	-1.218402	1.409272	0.399091
H	-0.957820	-0.058818	1.341961
H	-1.384996	1.450578	2.141189
H	2.125241	-1.919661	-2.384004
H	2.011009	-3.207473	-1.191589
H	0.979984	0.345892	-0.653455
H	3.917123	-2.670099	0.157686
H	5.010904	-1.158375	1.772903
H	4.097610	1.104010	2.182608
H	2.760546	2.305347	-1.472547
H	0.113559	3.746181	1.582564
H	1.785471	3.894751	-3.059815
H	-0.844005	5.360123	-0.017479
H	-0.026018	5.431649	-2.356944

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	1.424463
O1	C10	1.337184
O2	C10	1.208214
O3	C21	1.365708
O3	C18	1.367247
C4	C5	1.488215
C4	C8	1.508676
C4	C6	1.522234
C4	C7	1.509695
C5	H27	1.087897
C5	C6	1.518754
C5	C9	1.485789
C6	H28	1.084265
C6	C10	1.471616
C7	H29	1.091782
C7	H30	1.090192
C7	H31	1.092169
C8	H33	1.092035
C8	H34	1.087902
C8	H32	1.092007
C9	C11	1.335617
C9	H35	1.086743
C11	C13	1.498426
C11	C12	1.497608
C12	H36	1.090097
C12	H38	1.093173
C12	H37	1.093571
C13	H41	1.092433
C13	H40	1.088494
C13	H39	1.093533
C14	H43	1.092010
C14	C15	1.505150
C14	H42	1.090919
C15	C16	1.390864
C15	C17	1.390618
C16	H44	1.083249
C16	C18	1.388821
C17	H45	1.083114
C17	C19	1.386914
C18	C20	1.387560
C19	C20	1.386245
C19	H46	1.082317
C20	H47	1.082668
C21	C23	1.389378
C21	C22	1.389578
C22	H48	1.082338
C22	C24	1.387970
C23	C25	1.386460
C23	H49	1.082631
C24	H50	1.082239
C24	C26	1.387774
C25	C26	1.388168
C25	H51	1.082391
C26	H52	1.081918

Solvation input


CPCM Dielectric	-0.02486790Eh
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	-1117.86816670	Eh
Nuclear Repulsion	2322.68088505	Eh
Electronic Energy	-3440.54905174	Eh
One Electron Energy	-6134.95930146	Eh
Two Electron Energy	2694.41024971	Eh
Potential Energy	-2230.68032177	Eh
Kinetic Energy	1112.81215507	Eh
Virial Ratio	2.00454345
Dispersion correction	-0.027683117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.63459	22.32827	-0.30632
y	-4.37198	4.87641	0.50443
z	-0.90889	-0.27109	-1.17999
μ [Debye]			3.35349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8681667	Eh
Final Single Point Energy	-1117.89584981
CPCM Dielectric	-0.0248679	Eh
Nuclear Repulsion	2322.68088505	Eh
Dispersion correction	-0.027683117	Eh

Report data

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