Phenothrin_RR_CONF820_gas

Title:	Phenothrin_RR_CONF820_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461667
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_CONF820_gas
O	0.186035	-1.417452	-1.374983
O	-0.096516	-2.865323	0.306707
O	2.829924	2.526712	0.897805
C	-3.103393	-2.669669	-0.546921
C	-2.858686	-1.803055	0.649884
C	-1.970898	-1.656799	-0.560293
C	-4.277989	-2.347474	-1.438345
C	-2.818704	-4.148324	-0.449151
C	-3.765971	-0.690544	1.030213
C	-0.552683	-2.063808	-0.465116
C	-4.835976	-0.816684	1.815719
C	-5.681433	0.365295	2.181361
C	-5.271357	-2.124350	2.403470
C	1.591395	-1.659586	-1.355722
C	2.271935	-0.920222	-0.238097
C	2.231890	0.470536	-0.221182
C	2.926613	-1.604054	0.775552
C	2.860701	1.167525	0.800186
C	3.550027	-0.898439	1.794480
C	3.524635	0.484788	1.812150
C	2.727714	3.291497	-0.227808
C	3.573645	3.109304	-1.315539
C	1.780042	4.303367	-0.235873
C	3.454625	3.942235	-2.416353
C	1.680328	5.138786	-1.338516
C	2.509201	4.958281	-2.435025
H	-2.376558	-2.314752	1.478705
H	-2.145542	-0.787083	-1.184888
H	-4.122193	-2.752108	-2.439985
H	-4.451938	-1.276272	-1.531565
H	-5.192036	-2.790431	-1.037804
H	-2.016643	-4.380833	0.246352
H	-2.548944	-4.560557	-1.423645
H	-3.716954	-4.670131	-0.112278
H	-3.519219	0.296988	0.650720
H	-6.718696	0.218266	1.869975
H	-5.319828	1.284816	1.722650
H	-5.699836	0.515985	3.263729
H	-6.316679	-2.329380	2.159789
H	-5.207543	-2.099760	3.494567
H	-4.676457	-2.965830	2.053315
H	1.943526	-1.300233	-2.323226
H	1.800849	-2.729228	-1.295835
H	1.704841	1.003180	-1.003711
H	2.934013	-2.685691	0.778181
H	4.058122	-1.431460	2.587066
H	4.007204	1.041816	2.604296
H	4.319246	2.324589	-1.301444
H	1.132405	4.433230	0.621148
H	4.113233	3.798799	-3.262795
H	0.941621	5.929375	-1.340970
H	2.422902	5.606290	-3.296595

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	1.426197
O1	C10	1.338409
O2	C10	1.202591
O3	C18	1.363036
O3	C21	1.364679
C4	C8	1.508982
C4	C7	1.509345
C4	C5	1.497746
C4	C6	1.519417
C5	C9	1.485092
C5	C6	1.508008
C5	H27	1.086842
C6	H28	1.084908
C6	C10	1.478529
C7	H29	1.091459
C7	H31	1.091845
C7	H30	1.089230
C8	H34	1.092071
C8	H33	1.091946
C8	H32	1.086778
C9	C11	1.333357
C9	H35	1.086334
C11	C12	1.498521
C11	C13	1.498332
C12	H37	1.089354
C12	H38	1.092962
C12	H36	1.092929
C13	H40	1.093238
C13	H39	1.092756
C13	H41	1.088395
C14	H42	1.090502
C14	H43	1.091600
C14	C15	1.502957
C15	C17	1.386980
C15	C16	1.391437
C16	C18	1.387224
C16	H44	1.083440
C17	C19	1.387354
C17	H45	1.081666
C18	C20	1.389608
C19	H46	1.081880
C19	C20	1.383573
C20	H47	1.081965
C21	C22	1.389947
C21	C23	1.386372
C22	H48	1.082542
C22	C24	1.385544
C23	H49	1.082027
C23	C25	1.386971
C24	C26	1.387993
C24	H50	1.082036
C25	C26	1.386342
C25	H51	1.082000
C26	H52	1.081511

Total SCF energy

	Value	Units
Total Energy	-1117.84690602	Eh
Nuclear Repulsion	2200.67091031	Eh
Electronic Energy	-3318.51781634	Eh
One Electron Energy	-5890.24037804	Eh
Two Electron Energy	2571.72256170	Eh
Potential Energy	-2230.71130789	Eh
Kinetic Energy	1112.86440187	Eh
Virial Ratio	2.00447719
Dispersion correction	-0.023646572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.90655	32.47317	-0.43338
y	-12.22656	12.46921	0.24265
z	1.88642	-2.44439	-0.55797
μ [Debye]			1.89876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84690602	Eh
Final Single Point Energy	-1117.8705526
Nuclear Repulsion	2200.67091031	Eh
Dispersion correction	-0.023646572	Eh

Report data

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