Phenothrin_RR_CONF118_octanol

Title:	Phenothrin_RR_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417490
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_CONF118_octanol
O	0.438721	-2.712823	0.005546
O	-0.229623	-1.274801	1.583928
O	2.919607	2.179864	0.172195
C	-3.099825	-2.047421	0.642163
C	-2.675757	-0.795088	-0.043286
C	-1.767580	-2.013434	-0.089950
C	-4.159025	-2.904638	-0.008025
C	-3.152397	-2.087128	2.149628
C	-3.342987	-0.296264	-1.273699
C	-0.471401	-1.944970	0.606850
C	-2.731387	0.234222	-2.336088
C	-3.514489	0.744592	-3.507613
C	-1.245943	0.377259	-2.461050
C	1.811284	-2.600158	0.418838
C	2.444860	-1.428632	-0.275824
C	2.451737	-0.176039	0.326686
C	2.951866	-1.573555	-1.564563
C	2.912077	0.928260	-0.378027
C	3.452164	-0.471750	-2.241620
C	3.418273	0.788271	-1.662027
C	1.860035	2.585314	0.939618
C	0.544738	2.284247	0.603941
C	2.144576	3.361504	2.054245
C	-0.484662	2.759720	1.402594
C	1.103328	3.838447	2.838483
C	-0.213439	3.535111	2.522211
H	-2.315563	-0.018932	0.629130
H	-1.744166	-2.554816	-1.028918
H	-5.157173	-2.546232	0.252071
H	-4.081366	-3.937561	0.336955
H	-4.083186	-2.914120	-1.095465
H	-4.164782	-1.855887	2.484880
H	-2.484417	-1.371871	2.621149
H	-2.904242	-3.080745	2.527132
H	-4.429333	-0.339429	-1.277504
H	-3.229603	0.224094	-4.425923
H	-3.314785	1.805404	-3.680669
H	-4.589072	0.622968	-3.371515
H	-0.883453	-0.121887	-3.363806
H	-0.697906	-0.027978	-1.612891
H	-0.969745	1.430293	-2.563445
H	2.274292	-3.535449	0.107920
H	1.890371	-2.526647	1.503794
H	2.081756	-0.061042	1.336944
H	2.957518	-2.548355	-2.036992
H	3.854817	-0.587293	-3.239600
H	3.785266	1.654965	-2.197449
H	0.316226	1.689292	-0.271315
H	3.173399	3.589846	2.303914
H	-1.507812	2.522131	1.140068
H	1.328152	4.444804	3.706488
H	-1.022311	3.901512	3.140484

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	1.437857
O1	C10	1.333974
O2	C10	1.209241
O3	C21	1.369679
O3	C18	1.367228
C4	C8	1.508904
C4	C5	1.489299
C4	C7	1.509791
C4	C6	1.520533
C5	C9	1.485913
C5	C6	1.520306
C5	H27	1.088256
C6	H28	1.084114
C6	C10	1.473193
C7	H29	1.091973
C7	H31	1.090123
C7	H30	1.091775
C8	H32	1.091233
C8	H33	1.086334
C8	H34	1.091497
C9	C11	1.335717
C9	H35	1.087210
C11	C13	1.497538
C11	C12	1.498732
C12	H36	1.093330
C12	H37	1.093230
C12	H38	1.089974
C13	H40	1.088088
C13	H41	1.093458
C13	H39	1.093396
C14	H42	1.088952
C14	H43	1.090316
C14	C15	1.502147
C15	C17	1.392446
C15	C16	1.389984
C16	H44	1.082003
C16	C18	1.388528
C17	H45	1.083262
C17	C19	1.386607
C18	C20	1.387259
C19	H46	1.082333
C19	C20	1.387346
C20	H47	1.082829
C21	C23	1.387742
C21	C22	1.390441
C22	C24	1.386934
C22	H48	1.082711
C23	H49	1.083029
C23	C25	1.388057
C24	C26	1.388645
C24	H50	1.082684
C25	H51	1.082427
C25	C26	1.387774
C26	H52	1.082028

Solvation input


CPCM Dielectric	-0.02357919Eh
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	-1117.86712744	Eh
Nuclear Repulsion	2347.71368146	Eh
Electronic Energy	-3465.58080890	Eh
One Electron Energy	-6185.24644720	Eh
Two Electron Energy	2719.66563830	Eh
Potential Energy	-2230.67689005	Eh
Kinetic Energy	1112.80976261	Eh
Virial Ratio	2.00454468
Dispersion correction	-0.028204491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.45995	23.93053	-0.52942
y	-5.93591	5.29475	-0.64116
z	-7.82773	6.89009	-0.93764
μ [Debye]			3.18541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86712744	Eh
Final Single Point Energy	-1117.89533193
CPCM Dielectric	-0.02357919	Eh
Nuclear Repulsion	2347.71368146	Eh
Dispersion correction	-0.028204491	Eh

Report data

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