Phenothrin_RR_CONF771_gas

Title:	Phenothrin_RR_CONF771_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461662
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_CONF771_gas
O	-0.051528	-1.302445	-1.384186
O	-0.189403	-2.959789	0.112327
O	2.611852	2.727958	0.835235
C	-3.249343	-2.800740	-0.542412
C	-2.965304	-2.042430	0.716858
C	-2.154263	-1.748113	-0.520735
C	-4.479646	-2.439136	-1.338707
C	-2.911474	-4.269811	-0.603106
C	-3.880350	-1.002692	1.254494
C	-0.717293	-2.094514	-0.535876
C	-4.975611	-1.253022	1.972499
C	-5.831155	-0.145936	2.508433
C	-5.433325	-2.638574	2.310592
C	1.368581	-1.438782	-1.426317
C	2.021484	-0.712899	-0.283565
C	2.029336	0.677215	-0.278305
C	2.590501	-1.406541	0.777243
C	2.616396	1.363965	0.774432
C	3.171009	-0.711674	1.827279
C	3.192432	0.673666	1.830935
C	2.920050	3.449582	-0.280445
C	3.929755	3.065692	-1.155062
C	2.214976	4.625271	-0.495167
C	4.221390	3.864086	-2.249651
C	2.523693	5.418391	-1.589481
C	3.521146	5.040067	-2.475474
H	-2.417230	-2.610756	1.464510
H	-2.394833	-0.830376	-1.046816
H	-4.360110	-2.731064	-2.383549
H	-4.697888	-1.372524	-1.309431
H	-5.355202	-2.960152	-0.945842
H	-2.060732	-4.535024	0.018811
H	-2.689700	-4.578444	-1.626580
H	-3.769703	-4.854985	-0.265824
H	-3.613248	0.032474	1.061859
H	-6.855749	-0.226441	2.136667
H	-5.449791	0.836464	2.232882
H	-5.891447	-0.188150	3.598753
H	-5.434469	-2.792367	3.392748
H	-4.809247	-3.410840	1.864848
H	-6.460501	-2.800719	1.974542
H	1.660332	-0.996005	-2.378854
H	1.658715	-2.490612	-1.437738
H	1.577134	1.224909	-1.097095
H	2.564638	-2.487649	0.787635
H	3.612785	-1.253301	2.653049
H	3.646097	1.223442	2.645022
H	4.487929	2.154508	-0.982364
H	1.433864	4.911616	0.196743
H	5.008621	3.563216	-2.928362
H	1.971661	6.334518	-1.753320
H	3.754674	5.658601	-3.331283

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	1.427260
O1	C10	1.338001
O2	C10	1.203136
O3	C18	1.365355
O3	C21	1.363990
C4	C7	1.509466
C4	C8	1.508645
C4	C5	1.497155
C4	C6	1.519110
C5	C9	1.485738
C5	C6	1.508657
C5	H27	1.087365
C6	H28	1.084839
C6	C10	1.478210
C7	H30	1.089104
C7	H31	1.091970
C7	H29	1.091424
C8	H32	1.086683
C8	H33	1.091759
C8	H34	1.092129
C9	C11	1.333339
C9	H35	1.086287
C11	C12	1.498272
C11	C13	1.497853
C12	H37	1.089255
C12	H38	1.092801
C12	H36	1.092924
C13	H40	1.088373
C13	H39	1.093030
C13	H41	1.092845
C14	H42	1.090182
C14	H43	1.091171
C14	C15	1.503020
C15	C17	1.389328
C15	C16	1.390146
C16	C18	1.387271
C16	H44	1.083915
C17	C19	1.386508
C17	H45	1.081467
C18	C20	1.387274
C19	C20	1.385510
C19	H46	1.081860
C20	H47	1.082037
C21	C22	1.389903
C21	C23	1.387616
C22	H48	1.082423
C22	C24	1.385860
C23	H49	1.082067
C23	C25	1.386315
C24	H50	1.082083
C24	C26	1.387180
C25	H51	1.082068
C25	C26	1.386732
C26	H52	1.081447

Total SCF energy

	Value	Units
Total Energy	-1117.84698268	Eh
Nuclear Repulsion	2184.71600337	Eh
Electronic Energy	-3302.56298605	Eh
One Electron Energy	-5858.28415639	Eh
Two Electron Energy	2555.72117034	Eh
Potential Energy	-2230.71517463	Eh
Kinetic Energy	1112.86819195	Eh
Virial Ratio	2.00447384
Dispersion correction	-0.023738777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.65286	32.27590	-0.37696
y	-14.39408	14.56662	0.17254
z	2.51974	-2.95503	-0.43529
μ [Debye]			1.52792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84698268	Eh
Final Single Point Energy	-1117.87072146
Nuclear Repulsion	2184.71600337	Eh
Dispersion correction	-0.023738777	Eh

Report data

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