Phenothrin_RR_CONF230_gas

Title:	Phenothrin_RR_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461551
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_CONF230_gas
O	0.411498	-2.718965	0.330218
O	-0.378334	-0.776047	1.107219
O	3.444110	2.221392	-0.272607
C	-3.149334	-2.221259	0.937917
C	-2.952498	-1.409928	-0.305698
C	-1.870934	-2.380038	0.139363
C	-4.087862	-3.404780	0.917214
C	-3.149431	-1.503275	2.265820
C	-3.679513	-1.666352	-1.561399
C	-0.568707	-1.844603	0.587836
C	-4.169516	-0.756775	-2.407432
C	-4.876322	-1.179962	-3.661319
C	-4.079709	0.727258	-2.218533
C	1.743896	-2.299451	0.617331
C	2.213413	-1.229470	-0.327723
C	2.615665	0.001228	0.166254
C	2.231610	-1.462967	-1.699045
C	3.018656	1.002808	-0.707150
C	2.649101	-0.463926	-2.562408
C	3.036662	0.774723	-2.074746
C	2.817318	2.860472	0.756812
C	1.462304	2.717328	1.033087
C	3.599534	3.725549	1.511028
C	0.903938	3.442090	2.075230
C	3.023640	4.450564	2.541303
C	1.674624	4.310734	2.832902
H	-2.698959	-0.374003	-0.110842
H	-1.798022	-3.300884	-0.428451
H	-3.857051	-4.084088	1.739412
H	-4.030284	-3.981155	-0.004996
H	-5.121590	-3.075588	1.036012
H	-2.816229	-2.166217	3.066777
H	-4.165587	-1.184281	2.505381
H	-2.511728	-0.623536	2.274261
H	-3.817229	-2.710928	-1.824553
H	-4.945645	-2.263543	-3.750033
H	-4.358661	-0.804260	-4.547757
H	-5.890715	-0.774821	-3.699142
H	-5.078481	1.163105	-2.131428
H	-3.610643	1.197290	-3.086431
H	-3.514024	1.025285	-1.338690
H	2.342016	-3.204212	0.505451
H	1.829038	-1.964904	1.653563
H	2.586273	0.184998	1.232836
H	1.914129	-2.420370	-2.092571
H	2.663541	-0.642937	-3.629347
H	3.351296	1.564277	-2.744243
H	0.842581	2.040797	0.459413
H	4.652155	3.826910	1.281323
H	-0.149239	3.320503	2.291196
H	3.638434	5.124635	3.123172
H	1.229077	4.873064	3.642187

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	1.426082
O1	C10	1.338536
O2	C10	1.203251
O3	C18	1.361905
O3	C21	1.364183
C4	C5	1.497859
C4	C8	1.509579
C4	C7	1.510624
C4	C6	1.515654
C5	H27	1.084155
C5	C9	1.473462
C5	C6	1.519531
C6	C10	1.477706
C6	H28	1.084291
C7	H31	1.091363
C7	H29	1.091212
C7	H30	1.089034
C8	H32	1.091809
C8	H33	1.091659
C8	H34	1.086590
C9	H35	1.085981
C9	C11	1.335367
C11	C13	1.498700
C11	C12	1.500298
C12	H37	1.093114
C12	H38	1.092961
C12	H36	1.089414
C13	H39	1.093204
C13	H40	1.092795
C13	H41	1.087632
C14	H43	1.092221
C14	H42	1.090347
C14	C15	1.502808
C15	C16	1.385799
C15	C17	1.391178
C16	C18	1.388668
C16	H44	1.082697
C17	C19	1.384838
C17	H45	1.082718
C18	C20	1.386602
C19	C20	1.386459
C19	H46	1.081948
C20	H47	1.081950
C21	C23	1.388907
C21	C22	1.390281
C22	H48	1.082059
C22	C24	1.386764
C23	C25	1.385196
C23	H49	1.082150
C24	H50	1.081946
C24	C26	1.386566
C25	C26	1.387237
C25	H51	1.082088
C26	H52	1.081513

Total SCF energy

	Value	Units
Total Energy	-1117.84791048	Eh
Nuclear Repulsion	2240.68864662	Eh
Electronic Energy	-3358.53655710	Eh
One Electron Energy	-5970.27722110	Eh
Two Electron Energy	2611.74066400	Eh
Potential Energy	-2230.70791793	Eh
Kinetic Energy	1112.86000745	Eh
Virial Ratio	2.00448206
Dispersion correction	-0.023579270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.40746	30.83518	-0.57228
y	-8.46432	7.86488	-0.59945
z	-4.29744	4.09329	-0.20415
μ [Debye]			2.16950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84791048	Eh
Final Single Point Energy	-1117.87148975
Nuclear Repulsion	2240.68864662	Eh
Dispersion correction	-0.023579270	Eh

Report data

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