Phenothrin_RR_CONF80_octanol

Title:	Phenothrin_RR_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461882
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_CONF80_octanol
O	0.705595	-2.265676	-1.107754
O	-0.048405	-2.555135	0.978497
O	2.673414	2.001045	0.824211
C	-2.857648	-2.369451	-0.422752
C	-2.512162	-1.046781	0.188483
C	-1.513136	-1.733708	-0.730773
C	-3.832405	-2.424096	-1.574723
C	-2.952924	-3.576583	0.478008
C	-3.134008	0.224038	-0.231863
C	-0.245025	-2.231477	-0.168138
C	-3.546866	1.189770	0.595359
C	-4.168249	2.445819	0.066723
C	-3.417924	1.110076	2.092339
C	2.021338	-2.654143	-0.737518
C	2.860465	-1.503515	-0.245973
C	2.321585	-0.256994	0.042717
C	4.227261	-1.715306	-0.083029
C	3.150854	0.767804	0.487273
C	5.040544	-0.688104	0.366813
C	4.512250	0.562490	0.651670
C	1.521285	2.477614	0.256206
C	1.353246	2.515854	-1.122701
C	0.545174	2.977878	1.104169
C	0.186752	3.051528	-1.648065
C	-0.611117	3.524561	0.564264
C	-0.798840	3.556667	-0.810022
H	-2.244658	-1.104659	1.238534
H	-1.429721	-1.319739	-1.729634
H	-3.715536	-3.358844	-2.127048
H	-3.702377	-1.609336	-2.286321
H	-4.860349	-2.383680	-1.207536
H	-3.989314	-3.710817	0.796237
H	-2.347114	-3.493661	1.377670
H	-2.653647	-4.485327	-0.048784
H	-3.254313	0.380181	-1.299701
H	-5.203979	2.540302	0.406026
H	-4.168750	2.482534	-1.022842
H	-3.646655	3.332910	0.436246
H	-2.399346	1.341724	2.416533
H	-3.663976	0.124061	2.487738
H	-4.075880	1.829201	2.581913
H	2.463678	-3.067844	-1.645021
H	1.999375	-3.456000	0.004562
H	1.264254	-0.062789	-0.076867
H	4.657246	-2.683197	-0.311908
H	6.102725	-0.855869	0.489654
H	5.148041	1.367699	0.997458
H	2.120977	2.134357	-1.784479
H	0.689782	2.944856	2.176633
H	0.053890	3.080826	-2.721785
H	-1.371150	3.919271	1.226347
H	-1.704244	3.978304	-1.225950

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	1.337059
O1	C14	1.420972
O2	C10	1.207554
O3	C21	1.370091
O3	C18	1.364683
C4	C5	1.497473
C4	C8	1.509177
C4	C6	1.518802
C4	C7	1.510025
C5	H27	1.085134
C5	C6	1.521497
C5	C9	1.475928
C6	H28	1.084459
C6	C10	1.473919
C7	H30	1.089547
C7	H31	1.092304
C7	H29	1.092005
C8	H32	1.092425
C8	H34	1.092196
C8	H33	1.087784
C9	H35	1.085878
C9	C11	1.336932
C11	C13	1.504635
C11	C12	1.497742
C12	H38	1.093407
C12	H37	1.090184
C12	H36	1.093979
C13	H40	1.090462
C13	H39	1.093738
C13	H41	1.090747
C14	H42	1.091043
C14	C15	1.506551
C14	H43	1.092767
C15	C17	1.392673
C15	C16	1.388362
C16	H44	1.081649
C16	C18	1.391233
C17	C19	1.385255
C17	H45	1.083552
C18	C20	1.386571
C19	H46	1.082342
C19	C20	1.387164
C20	H47	1.082664
C21	C22	1.389634
C21	C23	1.386397
C22	C24	1.386962
C22	H48	1.083006
C23	C25	1.388297
C23	H49	1.082673
C24	C26	1.388839
C24	H50	1.082306
C25	C26	1.387419
C25	H51	1.082497
C26	H52	1.081910

Solvation input


CPCM Dielectric	-0.02665405Eh
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	-1117.86882687	Eh
Nuclear Repulsion	2331.47346017	Eh
Electronic Energy	-3449.34228704	Eh
One Electron Energy	-6152.68757525	Eh
Two Electron Energy	2703.34528821	Eh
Potential Energy	-2230.65750734	Eh
Kinetic Energy	1112.78868047	Eh
Virial Ratio	2.00456524
Dispersion correction	-0.027291048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.09416	27.43779	-0.65637
y	-2.27026	2.29756	0.02729
z	-0.76643	-0.37746	-1.14390
μ [Debye]			3.35292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86882687	Eh
Final Single Point Energy	-1117.89611792
CPCM Dielectric	-0.02665405	Eh
Nuclear Repulsion	2331.47346017	Eh
Dispersion correction	-0.027291048	Eh

Report data

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