Phenothrin_RR_CONF45_water

Title:	Phenothrin_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461980
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_CONF45_water
O	0.680835	-2.073664	-1.543095
O	0.140196	-2.949118	0.440947
O	2.637416	2.187760	0.548802
C	-2.804473	-2.510973	-0.554235
C	-2.398603	-1.375927	0.328849
C	-1.507538	-1.778804	-0.845269
C	-3.892055	-2.313857	-1.583896
C	-2.793894	-3.907324	0.018534
C	-3.069769	-0.063098	0.325661
C	-0.179300	-2.339612	-0.555467
C	-3.052117	0.838051	1.315180
C	-3.815465	2.122852	1.194451
C	-2.295461	0.689886	2.599309
C	2.067415	-2.336058	-1.297449
C	2.610453	-1.401468	-0.252832
C	2.376936	-0.034762	-0.379870
C	3.314334	-1.886183	0.840805
C	2.819192	0.832405	0.607814
C	3.784088	-1.003456	1.804539
C	3.528843	0.353829	1.703480
C	1.582239	2.733082	-0.141496
C	0.287972	2.234990	-0.042192
C	1.851562	3.859851	-0.904978
C	-0.732594	2.868145	-0.737341
C	0.816621	4.494020	-1.577878
C	-0.476479	3.996447	-1.505476
H	-2.001552	-1.691953	1.287360
H	-1.538800	-1.125297	-1.709591
H	-3.823649	-3.085510	-2.352647
H	-3.834313	-1.349857	-2.087275
H	-4.878159	-2.393600	-1.122614
H	-3.794054	-4.156912	0.377554
H	-2.110938	-4.024630	0.856386
H	-2.527582	-4.642447	-0.743215
H	-3.637288	0.186216	-0.565872
H	-4.330758	2.210388	0.238192
H	-3.153766	2.985749	1.304271
H	-4.562538	2.205907	1.988349
H	-1.742461	-0.242897	2.684110
H	-2.970355	0.757167	3.455945
H	-1.579762	1.508854	2.708016
H	2.550198	-2.171657	-2.260214
H	2.227652	-3.378223	-1.016660
H	1.844478	0.341632	-1.244598
H	3.488756	-2.949654	0.943902
H	4.333568	-1.377902	2.658056
H	3.875403	1.040152	2.465557
H	0.068797	1.362234	0.561135
H	2.863319	4.239872	-0.967182
H	-1.737225	2.471767	-0.672975
H	1.029122	5.374880	-2.169198
H	-1.280257	4.484129	-2.040460

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	1.432409
O1	C10	1.336402
O2	C10	1.210957
O3	C18	1.368763
O3	C21	1.373785
C4	C5	1.494288
C4	C8	1.509295
C4	C6	1.517502
C4	C7	1.510593
C5	H27	1.084558
C5	C6	1.528025
C5	C9	1.474447
C6	H28	1.084021
C6	C10	1.470614
C7	H29	1.091378
C7	H30	1.089046
C7	H31	1.091577
C8	H34	1.091599
C8	H32	1.091563
C8	H33	1.087284
C9	H35	1.085848
C9	C11	1.338480
C11	C13	1.497821
C11	C12	1.499330
C12	H37	1.092931
C12	H36	1.089780
C12	H38	1.093293
C13	H39	1.087697
C13	H40	1.092627
C13	H41	1.093047
C14	C15	1.503188
C14	H43	1.091158
C14	H42	1.089506
C15	C17	1.387962
C15	C16	1.392320
C16	H44	1.083023
C16	C18	1.386755
C17	H45	1.082600
C17	C19	1.388762
C18	C20	1.390368
C19	H46	1.081956
C19	C20	1.384769
C20	H47	1.082545
C21	C22	1.390354
C21	C23	1.387461
C22	C24	1.387686
C22	H48	1.083395
C23	H49	1.082561
C23	C25	1.387828
C24	C26	1.388773
C24	H50	1.081916
C25	H51	1.082003
C25	C26	1.387418
C26	H52	1.081712

Solvation input


CPCM Dielectric	-0.02955367Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85604590	Eh
Nuclear Repulsion	2341.88026654	Eh
Electronic Energy	-3459.73631245	Eh
One Electron Energy	-6173.44835300	Eh
Two Electron Energy	2713.71204056	Eh
Potential Energy	-2230.65650341	Eh
Kinetic Energy	1112.80045751	Eh
Virial Ratio	2.00454312
Dispersion correction	-0.027688488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.77622	25.01124	-0.76498
y	-3.25915	3.67735	0.41820
z	2.54339	-3.42323	-0.87985
μ [Debye]			3.14836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8560459	Eh
Final Single Point Energy	-1117.88373439
CPCM Dielectric	-0.02955367	Eh
Nuclear Repulsion	2341.88026654	Eh
Dispersion correction	-0.027688488	Eh

Report data

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