Phenothrin_RR_CONF608_gas

Title:	Phenothrin_RR_CONF608_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461642
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_CONF608_gas
O	-0.011512	-1.642109	-1.325957
O	0.223685	-3.668894	-0.406035
O	3.553371	1.986616	0.570550
C	-2.115066	-1.353880	0.952914
C	-2.724269	-1.383323	-0.419283
C	-1.778482	-2.479542	-0.009517
C	-2.973904	-1.738266	2.133082
C	-1.096422	-0.289461	1.281831
C	-4.159698	-1.697464	-0.639199
C	-0.427467	-2.674187	-0.584618
C	-5.142784	-0.796807	-0.616221
C	-6.567291	-1.182483	-0.874004
C	-4.912112	0.658051	-0.342206
C	1.328203	-1.676793	-1.822204
C	2.302841	-1.186044	-0.789710
C	2.456028	0.183055	-0.599156
C	3.033776	-2.076010	-0.012393
C	3.330716	0.657035	0.368710
C	3.916554	-1.592255	0.941928
C	4.065665	-0.230449	1.143239
C	2.538841	2.879930	0.380299
C	2.812072	4.017836	-0.363082
C	1.285412	2.693994	0.951177
C	1.824463	4.976892	-0.533393
C	0.304288	3.654320	0.763674
C	0.566623	4.797609	0.021672
H	-2.303557	-0.659216	-1.110545
H	-2.228640	-3.431744	0.251580
H	-3.552313	-0.880059	2.481493
H	-2.354363	-2.083692	2.962506
H	-3.682605	-2.528971	1.891515
H	-0.359040	-0.659076	1.997451
H	-1.597128	0.567066	1.739664
H	-0.559010	0.073046	0.408771
H	-4.411958	-2.733619	-0.845697
H	-6.970910	-0.643804	-1.735073
H	-7.203583	-0.928552	-0.022507
H	-6.674762	-2.249104	-1.067087
H	-5.199271	1.266742	-1.203514
H	-3.874700	0.884333	-0.103295
H	-5.528704	0.996154	0.494302
H	1.320219	-1.014348	-2.687648
H	1.586556	-2.679932	-2.163256
H	1.894240	0.877697	-1.212881
H	2.905671	-3.140946	-0.148644
H	4.488368	-2.284292	1.545847
H	4.749131	0.151843	1.889881
H	3.794797	4.147866	-0.796778
H	1.078839	1.808981	1.539566
H	2.040505	5.865484	-1.111729
H	-0.671581	3.507492	1.207722
H	-0.202542	5.544934	-0.118348

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	1.429091
O1	C10	1.337082
O2	C10	1.202220
O3	C18	1.363122
O3	C21	1.365092
C4	C6	1.518775
C4	C7	1.509355
C4	C5	1.501639
C4	C8	1.509573
C5	C9	1.485767
C5	C6	1.504698
C5	H27	1.085897
C6	H28	1.085128
C6	C10	1.481172
C7	H29	1.092001
C7	H30	1.091373
C7	H31	1.088956
C8	H34	1.087408
C8	H32	1.091998
C8	H33	1.092683
C9	H35	1.086229
C9	C11	1.333480
C11	C13	1.498301
C11	C12	1.498138
C12	H37	1.092884
C12	H38	1.089271
C12	H36	1.092942
C13	H40	1.088350
C13	H39	1.093077
C13	H41	1.092815
C14	C15	1.502264
C14	H43	1.090574
C14	H42	1.089904
C15	C16	1.390758
C15	C17	1.389434
C16	C18	1.387984
C16	H44	1.083878
C17	H45	1.081233
C17	C19	1.387099
C18	C20	1.388407
C19	C20	1.384657
C19	H46	1.081945
C20	H47	1.082011
C21	C23	1.389805
C21	C22	1.386398
C22	H48	1.082011
C22	C24	1.387143
C23	C25	1.385636
C23	H49	1.082646
C24	H50	1.082009
C24	C26	1.386507
C25	C26	1.387983
C25	H51	1.082154
C26	H52	1.081534

Total SCF energy

	Value	Units
Total Energy	-1117.84467090	Eh
Nuclear Repulsion	2276.65357438	Eh
Electronic Energy	-3394.49824528	Eh
One Electron Energy	-6041.73087163	Eh
Two Electron Energy	2647.23262634	Eh
Potential Energy	-2230.70775619	Eh
Kinetic Energy	1112.86308529	Eh
Virial Ratio	2.00447637
Dispersion correction	-0.026851531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.44802	30.71754	-0.73048
y	-0.02193	0.90401	0.88208
z	3.70551	-3.80248	-0.09696
μ [Debye]			2.92148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8446709	Eh
Final Single Point Energy	-1117.87152243
Nuclear Repulsion	2276.65357438	Eh
Dispersion correction	-0.026851531	Eh

Report data

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