Phenothrin_RR_CONF608_octanol

Title:	Phenothrin_RR_CONF608_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417331
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF608_octanol
O	-0.028877	-1.638887	-1.330417
O	0.218146	-3.638864	-0.364463
O	3.518255	1.960689	0.615483
C	-2.099135	-1.359298	1.010361
C	-2.746250	-1.355310	-0.345359
C	-1.787832	-2.461705	0.010372
C	-2.912010	-1.772998	2.212058
C	-1.074836	-0.294474	1.319412
C	-4.182607	-1.683098	-0.530869
C	-0.442660	-2.646863	-0.570312
C	-5.163593	-0.785217	-0.656600
C	-6.585754	-1.210769	-0.860087
C	-4.945259	0.695570	-0.603741
C	1.312081	-1.676202	-1.843716
C	2.297011	-1.196028	-0.816272
C	2.420315	0.172009	-0.586174
C	3.071011	-2.091205	-0.086776
C	3.305808	0.633741	0.378035
C	3.959314	-1.617269	0.868955
C	4.075373	-0.259060	1.113897
C	2.515077	2.871080	0.416041
C	2.823396	4.016569	-0.302212
C	1.250680	2.694437	0.964655
C	1.855350	4.997329	-0.469997
C	0.288593	3.675705	0.776824
C	0.584353	4.828836	0.060843
H	-2.354327	-0.598650	-1.018278
H	-2.240783	-3.416656	0.257721
H	-3.507772	-0.934620	2.580486
H	-2.258519	-2.095850	3.025286
H	-3.596289	-2.592763	1.994618
H	-0.278119	-0.679823	1.959643
H	-1.554657	0.527773	1.854818
H	-0.616614	0.127760	0.427656
H	-4.443663	-2.737318	-0.563592
H	-6.983057	-0.820624	-1.801132
H	-7.230544	-0.819351	-0.068607
H	-6.693062	-2.295514	-0.875587
H	-5.280719	1.173373	-1.528180
H	-3.905201	0.974859	-0.441419
H	-5.535939	1.139950	0.201952
H	1.294111	-1.007515	-2.703218
H	1.561264	-2.676003	-2.200249
H	1.833336	0.867792	-1.174632
H	2.988607	-3.154749	-0.267239
H	4.563768	-2.312980	1.436504
H	4.765507	0.111952	1.861377
H	3.814956	4.141420	-0.719184
H	1.018031	1.805931	1.538635
H	2.097990	5.893275	-1.026808
H	-0.697550	3.538725	1.201585
H	-0.169715	5.592491	-0.077288

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	1.436327
O1	C10	1.328530
O2	C10	1.209589
O3	C18	1.364663
O3	C21	1.369290
C4	C6	1.520588
C4	C7	1.508638
C4	C5	1.502248
C4	C8	1.509487
C5	C6	1.506393
C5	C9	1.484918
C5	H27	1.085798
C6	H28	1.085485
C6	C10	1.476809
C7	H30	1.092073
C7	H29	1.092497
C7	H31	1.089740
C8	H33	1.092235
C8	H34	1.087878
C8	H32	1.092313
C9	H35	1.086555
C9	C11	1.335789
C11	C13	1.497730
C11	C12	1.498347
C12	H36	1.093448
C12	H38	1.090150
C12	H37	1.093345
C13	H41	1.093397
C13	H40	1.089069
C13	H39	1.093351
C14	C15	1.502097
C14	H43	1.090326
C14	H42	1.089132
C15	C16	1.392722
C15	C17	1.390173
C16	C18	1.388162
C16	H44	1.083947
C17	H45	1.081889
C17	C19	1.388207
C18	C20	1.389538
C19	C20	1.384990
C19	H46	1.082354
C20	H47	1.082895
C21	C23	1.389561
C21	C22	1.386756
C22	H48	1.082887
C22	C24	1.388220
C23	C25	1.387004
C23	H49	1.083061
C24	H50	1.082419
C24	C26	1.387665
C25	C26	1.389177
C25	H51	1.082434
C26	H52	1.082066

Solvation input


CPCM Dielectric	-0.02519338Eh
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	-1117.86732514	Eh
Nuclear Repulsion	2272.25984900	Eh
Electronic Energy	-3390.12717414	Eh
One Electron Energy	-6033.59391205	Eh
Two Electron Energy	2643.46673790	Eh
Potential Energy	-2230.67447343	Eh
Kinetic Energy	1112.80714829	Eh
Virial Ratio	2.00454722
Dispersion correction	-0.026538917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.24945	30.21563	-1.03382
y	-0.06031	1.39782	1.33751
z	3.32895	-3.54864	-0.21969
μ [Debye]			4.33299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86732514	Eh
Final Single Point Energy	-1117.89386406
CPCM Dielectric	-0.02519338	Eh
Nuclear Repulsion	2272.259849	Eh
Dispersion correction	-0.026538917	Eh

Report data

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