Phenothrin_RR_CONF399_water

Title:	Phenothrin_RR_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461977
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_CONF399_water
O	-0.674221	-0.856395	-1.754389
O	-1.535135	0.131048	0.055328
O	3.605647	2.050752	1.320403
C	-2.620510	-2.803302	0.472159
C	-3.736971	-1.889485	0.065855
C	-2.474716	-1.917231	-0.757411
C	-2.754203	-4.280382	0.200165
C	-1.849599	-2.495897	1.731763
C	-4.996144	-2.401535	-0.530229
C	-1.546294	-0.775654	-0.745654
C	-6.146241	-2.558555	0.130774
C	-7.375919	-3.067928	-0.557256
C	-6.314573	-2.252707	1.587051
C	0.354175	0.130264	-1.813137
C	1.375026	-0.033759	-0.720841
C	1.991464	1.098537	-0.204674
C	1.742710	-1.293696	-0.255678
C	2.991861	0.965471	0.750418
C	2.720873	-1.409013	0.720232
C	3.360910	-0.285147	1.221469
C	3.949942	3.136008	0.554994
C	4.414562	3.014085	-0.749230
C	3.874806	4.380149	1.165992
C	4.789055	4.156019	-1.443289
C	4.266680	5.511029	0.463896
C	4.717593	5.406807	-0.844870
H	-3.841029	-1.012544	0.698339
H	-2.525549	-2.445616	-1.703515
H	-3.240844	-4.489998	-0.751819
H	-3.342796	-4.758500	0.985965
H	-1.773036	-4.758231	0.184563
H	-0.801062	-2.785934	1.634550
H	-2.271104	-3.065276	2.562272
H	-1.884883	-1.445424	2.011585
H	-4.966035	-2.668041	-1.582889
H	-7.201212	-3.276367	-1.612534
H	-8.192331	-2.344620	-0.486361
H	-7.736013	-3.985627	-0.085398
H	-5.397410	-1.915365	2.066958
H	-6.663155	-3.138442	2.124067
H	-7.076566	-1.483712	1.737442
H	-0.069123	1.136654	-1.804392
H	0.821357	-0.019120	-2.786900
H	1.686265	2.079459	-0.550121
H	1.271505	-2.186654	-0.645388
H	3.002774	-2.387829	1.084977
H	4.133381	-0.375776	1.974277
H	4.488658	2.045199	-1.226122
H	3.515879	4.460213	2.184249
H	5.147550	4.060648	-2.459810
H	4.206757	6.479374	0.943174
H	5.015066	6.291141	-1.392181

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	1.426375
O1	C10	1.335881
O2	C10	1.209878
O3	C21	1.371922
O3	C18	1.370931
C4	C8	1.508444
C4	C7	1.507853
C4	C5	1.498876
C4	C6	1.522570
C5	H27	1.086227
C5	C6	1.507257
C5	C9	1.484260
C6	C10	1.471497
C6	H28	1.084844
C7	H31	1.091454
C7	H30	1.092026
C7	H29	1.089510
C8	H34	1.087676
C8	H32	1.092246
C8	H33	1.091606
C9	C11	1.335778
C9	H35	1.086290
C11	C12	1.498317
C11	C13	1.497538
C12	H36	1.089762
C12	H38	1.092927
C12	H37	1.093037
C13	H39	1.088714
C13	H41	1.092979
C13	H40	1.092896
C14	H42	1.091823
C14	H43	1.090316
C14	C15	1.504045
C15	C16	1.388711
C15	C17	1.392483
C16	C18	1.389497
C16	H44	1.083830
C17	H45	1.082258
C17	C19	1.386543
C18	C20	1.386410
C19	H46	1.081937
C19	C20	1.387069
C20	H47	1.082425
C21	C23	1.388111
C21	C22	1.389869
C22	H48	1.082431
C22	C24	1.387795
C23	C25	1.387586
C23	H49	1.082629
C24	H50	1.082095
C24	C26	1.388410
C25	H51	1.082123
C25	C26	1.388183
C26	H52	1.081705

Solvation input


CPCM Dielectric	-0.03161476Eh
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	-1117.85584962	Eh
Nuclear Repulsion	2172.69793246	Eh
Electronic Energy	-3290.55378208	Eh
One Electron Energy	-5835.29687978	Eh
Two Electron Energy	2544.74309770	Eh
Potential Energy	-2230.66022072	Eh
Kinetic Energy	1112.80437110	Eh
Virial Ratio	2.00453941
Dispersion correction	-0.024076954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.39395	31.19434	-0.19961
y	-20.82404	19.87596	-0.94808
z	2.74102	-3.72132	-0.98030
μ [Debye]			3.50334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85584962	Eh
Final Single Point Energy	-1117.87992658
CPCM Dielectric	-0.03161476	Eh
Nuclear Repulsion	2172.69793246	Eh
Dispersion correction	-0.024076954	Eh

Report data

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