Phenothrin_RR_CONF324_gas

Title:	Phenothrin_RR_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461576
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_CONF324_gas
O	0.272855	-2.552998	0.076069
O	-0.758114	-1.069266	1.393558
O	1.924093	3.002026	-0.247746
C	-3.272058	-2.896744	0.958413
C	-3.294243	-1.771822	-0.017165
C	-2.043132	-2.628744	0.109878
C	-4.012363	-4.170177	0.622795
C	-3.275981	-2.581103	2.434449
C	-4.092548	-1.793902	-1.267941
C	-0.815496	-1.990543	0.621811
C	-3.796734	-1.104961	-2.371779
C	-4.682480	-1.152554	-3.579981
C	-2.585609	-0.232951	-2.502577
C	1.507894	-1.873551	0.284148
C	1.591087	-0.634522	-0.564770
C	1.735564	0.612822	0.023202
C	1.497032	-0.738435	-1.949951
C	1.816840	1.749435	-0.773621
C	1.552960	0.401401	-2.733635
C	1.722233	1.649212	-2.152948
C	2.700705	3.220717	0.852240
C	3.950483	2.632478	1.006926
C	2.220560	4.110414	1.802224
C	4.709841	2.934652	2.126343
C	2.995840	4.411936	2.911097
C	4.239416	3.822761	3.082527
H	-3.178462	-0.791132	0.437447
H	-1.875023	-3.337725	-0.692211
H	-3.589930	-5.012713	1.172604
H	-3.967290	-4.414774	-0.438435
H	-5.065088	-4.089741	0.901480
H	-4.305764	-2.494062	2.786538
H	-2.763253	-1.651801	2.668272
H	-2.800007	-3.380603	3.005433
H	-4.998327	-2.393562	-1.264158
H	-5.051025	-0.156145	-3.836170
H	-5.545472	-1.800387	-3.430738
H	-4.135710	-1.515488	-4.453946
H	-1.979315	-0.536934	-3.359471
H	-1.942518	-0.244542	-1.625296
H	-2.876813	0.804521	-2.685843
H	2.272385	-2.592714	-0.011469
H	1.656444	-1.636924	1.339302
H	1.765434	0.697697	1.102311
H	1.374592	-1.709023	-2.413827
H	1.477463	0.321584	-3.810063
H	1.776386	2.544062	-2.758725
H	4.330235	1.947266	0.260073
H	1.246594	4.561399	1.665389
H	5.682006	2.474570	2.245396
H	2.618989	5.107336	3.649404
H	4.839096	4.055658	3.951835

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	1.424874
O1	C10	1.341155
O2	C10	1.203178
O3	C21	1.364156
O3	C18	1.362730
C4	C7	1.510736
C4	C8	1.509413
C4	C6	1.517266
C4	C5	1.489192
C5	C9	1.483988
C5	H27	1.087120
C5	C6	1.521754
C6	C10	1.475285
C6	H28	1.083633
C7	H31	1.091955
C7	H29	1.091149
C7	H30	1.089985
C8	H34	1.091684
C8	H32	1.091786
C8	H33	1.086814
C9	C11	1.334393
C9	H35	1.086297
C11	C12	1.498854
C11	C13	1.498110
C12	H36	1.092835
C12	H38	1.092929
C12	H37	1.089365
C13	H41	1.093039
C13	H39	1.092825
C13	H40	1.087806
C14	C15	1.504253
C14	H43	1.091517
C14	H42	1.090427
C15	C16	1.386525
C15	C17	1.392254
C16	H44	1.082854
C16	C18	1.390475
C17	C19	1.384382
C17	H45	1.082688
C18	C20	1.386196
C19	C20	1.386681
C19	H46	1.082020
C20	H47	1.081968
C21	C23	1.387289
C21	C22	1.389927
C22	H48	1.082366
C22	C24	1.386012
C23	H49	1.081999
C23	C25	1.386208
C24	C26	1.387200
C24	H50	1.082106
C25	C26	1.386722
C25	H51	1.081987
C26	H52	1.081459

Total SCF energy

	Value	Units
Total Energy	-1117.84650015	Eh
Nuclear Repulsion	2243.02653071	Eh
Electronic Energy	-3360.87303085	Eh
One Electron Energy	-5974.98629777	Eh
Two Electron Energy	2614.11326692	Eh
Potential Energy	-2230.70607189	Eh
Kinetic Energy	1112.85957175	Eh
Virial Ratio	2.00448118
Dispersion correction	-0.025071853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.62067	23.74035	0.11968
y	-14.20228	13.71430	-0.48798
z	-5.29768	4.91207	-0.38561
μ [Debye]			1.60987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84650015	Eh
Final Single Point Energy	-1117.871572
Nuclear Repulsion	2243.02653071	Eh
Dispersion correction	-0.025071853	Eh

Report data

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