Phenothrin_RR_CONF22_octanol

Title:	Phenothrin_RR_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461750
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_CONF22_octanol
O	0.422805	-2.375253	-1.151096
O	0.245091	-2.179384	1.066410
O	2.652946	2.099735	-0.267170
C	-2.822655	-2.286003	0.530007
C	-2.413200	-0.850939	0.583480
C	-1.666033	-1.800385	-0.330636
C	-4.068970	-2.651720	-0.240668
C	-2.584213	-3.173969	1.726172
C	-3.287456	0.224096	0.049001
C	-0.263514	-2.134310	-0.028241
C	-3.013220	1.095309	-0.925749
C	-4.020188	2.124030	-1.344247
C	-1.724941	1.146027	-1.687163
C	1.803228	-2.696745	-1.029245
C	2.659644	-1.548522	-0.565410
C	2.234585	-0.231328	-0.661570
C	3.924253	-1.823139	-0.051567
C	3.049333	0.791646	-0.194295
C	4.746683	-0.789674	0.367035
C	4.309275	0.526489	0.316116
C	1.427860	2.475886	0.207356
C	0.758960	1.791165	1.216848
C	0.883793	3.632032	-0.338283
C	-0.464340	2.270688	1.664719
C	-0.334917	4.102678	0.127551
C	-1.019073	3.423396	1.126466
H	-1.862379	-0.582990	1.483711
H	-1.887870	-1.724535	-1.388731
H	-4.954529	-2.555037	0.391334
H	-4.020857	-3.687879	-0.581666
H	-4.217256	-2.020940	-1.117314
H	-3.486282	-3.204402	2.340665
H	-1.771713	-2.832066	2.362123
H	-2.364915	-4.199144	1.420622
H	-4.255509	0.303356	0.538688
H	-4.956363	2.038822	-0.792497
H	-4.248509	2.037360	-2.410078
H	-3.628955	3.134208	-1.194875
H	-1.366288	2.174995	-1.757087
H	-1.867770	0.801481	-2.715577
H	-0.932981	0.549999	-1.241702
H	2.102926	-3.008347	-2.030972
H	1.939287	-3.556486	-0.368499
H	1.267250	0.012144	-1.083342
H	4.264404	-2.848839	0.026639
H	5.729788	-1.009783	0.762381
H	4.935716	1.335445	0.669664
H	1.174542	0.894069	1.657733
H	1.414949	4.158227	-1.121747
H	-0.983393	1.733454	2.448259
H	-0.754053	5.003761	-0.301634
H	-1.974477	3.786983	1.481001

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	1.422594
O1	C10	1.337868
O2	C10	1.207879
O3	C21	1.366565
O3	C18	1.368770
C4	C8	1.508691
C4	C5	1.493292
C4	C6	1.521284
C4	C7	1.510295
C5	C9	1.485157
C5	H27	1.088860
C5	C6	1.515029
C6	H28	1.083757
C6	C10	1.473095
C7	H30	1.091888
C7	H29	1.092240
C7	H31	1.090129
C8	H34	1.091987
C8	H32	1.091905
C8	H33	1.086963
C9	C11	1.335798
C9	H35	1.087751
C11	C12	1.499130
C11	C13	1.497326
C12	H38	1.093542
C12	H37	1.093452
C12	H36	1.090006
C13	H41	1.086686
C13	H40	1.093960
C13	H39	1.091923
C14	H42	1.091042
C14	H43	1.092818
C14	C15	1.505658
C15	C17	1.392367
C15	C16	1.387416
C16	H44	1.083008
C16	C18	1.388753
C17	H45	1.083457
C17	C19	1.385521
C18	C20	1.385020
C19	H46	1.082239
C19	C20	1.387877
C20	H47	1.082513
C21	C22	1.391166
C21	C23	1.389390
C22	H48	1.082529
C22	C24	1.388162
C23	H49	1.082970
C23	C25	1.386998
C24	C26	1.387869
C24	H50	1.082576
C25	H51	1.082509
C25	C26	1.388281
C26	H52	1.081983

Solvation input


CPCM Dielectric	-0.02455451Eh
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	-1117.86741297	Eh
Nuclear Repulsion	2390.79555962	Eh
Electronic Energy	-3508.66297260	Eh
One Electron Energy	-6271.39345267	Eh
Two Electron Energy	2762.73048007	Eh
Potential Energy	-2230.67391636	Eh
Kinetic Energy	1112.80650338	Eh
Virial Ratio	2.00454788
Dispersion correction	-0.031195217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.25399	24.54074	-0.71325
y	-3.16133	2.76142	-0.39991
z	-2.23584	1.42586	-0.80998
μ [Debye]			2.92552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86741297	Eh
Final Single Point Energy	-1117.89860819
CPCM Dielectric	-0.02455451	Eh
Nuclear Repulsion	2390.79555962	Eh
Dispersion correction	-0.031195217	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License