Phenothrin_RR_CONF118_gas

Title:	Phenothrin_RR_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461502
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_CONF118_gas
O	0.436748	-2.733904	-0.007463
O	-0.231748	-1.348448	1.619827
O	2.884412	2.194420	0.140040
C	-3.106903	-2.073485	0.647028
C	-2.661445	-0.804680	0.003044
C	-1.771718	-2.032343	-0.073643
C	-4.175577	-2.890506	-0.039891
C	-3.170838	-2.156604	2.152483
C	-3.315994	-0.261179	-1.214099
C	-0.473073	-1.987715	0.628396
C	-2.697627	0.231443	-2.289128
C	-3.476268	0.778193	-3.447997
C	-1.209021	0.297349	-2.445282
C	1.803359	-2.596851	0.394905
C	2.423090	-1.416305	-0.299123
C	2.394585	-0.159298	0.293683
C	2.969579	-1.565203	-1.569550
C	2.881553	0.942947	-0.397568
C	3.481064	-0.465023	-2.238686
C	3.429485	0.794669	-1.663889
C	1.834087	2.608581	0.909436
C	0.514763	2.323817	0.578648
C	2.128116	3.381000	2.023402
C	-0.506499	2.808583	1.379471
C	1.095376	3.869672	2.809024
C	-0.224483	3.581145	2.496647
H	-2.295896	-0.057087	0.704192
H	-1.747941	-2.544088	-1.028833
H	-5.169604	-2.544419	0.250677
H	-4.096765	-3.941084	0.244093
H	-4.110211	-2.832983	-1.126384
H	-4.158727	-1.842098	2.494153
H	-2.431782	-1.528706	2.642313
H	-3.018383	-3.182783	2.492041
H	-4.402619	-0.240820	-1.198778
H	-3.238943	0.238014	-4.367927
H	-3.225944	1.826070	-3.630144
H	-4.551744	0.713157	-3.288702
H	-0.887872	-0.222791	-3.350794
H	-0.664672	-0.131925	-1.607759
H	-0.883473	1.334871	-2.558610
H	2.284162	-3.523644	0.083288
H	1.885561	-2.516083	1.479362
H	1.974976	-0.041634	1.284283
H	2.994549	-2.542222	-2.035886
H	3.913140	-0.583422	-3.223520
H	3.813741	1.661479	-2.185249
H	0.281140	1.725465	-0.292069
H	3.160522	3.595962	2.266209
H	-1.532240	2.580237	1.120281
H	1.328333	4.472189	3.677036
H	-1.026875	3.955373	3.117651

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	1.431192
O1	C10	1.337494
O2	C10	1.204091
O3	C21	1.366266
O3	C18	1.362063
C4	C8	1.509103
C4	C5	1.490978
C4	C7	1.510445
C4	C6	1.517820
C5	C6	1.518108
C5	C9	1.485013
C5	H27	1.088177
C6	H28	1.083899
C6	C10	1.476932
C7	H30	1.091134
C7	H31	1.089976
C7	H29	1.091923
C8	H32	1.091594
C8	H33	1.086459
C8	H34	1.091598
C9	H35	1.086924
C9	C11	1.334444
C11	C13	1.498224
C11	C12	1.499398
C12	H37	1.092651
C12	H38	1.089153
C12	H36	1.092880
C13	H40	1.087215
C13	H41	1.093287
C13	H39	1.092536
C14	H42	1.089597
C14	H43	1.090563
C14	C15	1.503140
C15	C17	1.390973
C15	C16	1.390071
C16	H44	1.082222
C16	C18	1.389212
C17	H45	1.082894
C17	C19	1.385553
C18	C20	1.387726
C19	H46	1.081945
C19	C20	1.385596
C20	H47	1.082048
C21	C23	1.387085
C21	C22	1.389650
C22	C24	1.385385
C22	H48	1.082013
C23	H49	1.082140
C23	C25	1.386562
C24	C26	1.387252
C24	H50	1.082343
C25	H51	1.082008
C25	C26	1.386670
C26	H52	1.081446

Total SCF energy

	Value	Units
Total Energy	-1117.84605037	Eh
Nuclear Repulsion	2348.51875889	Eh
Electronic Energy	-3466.36480926	Eh
One Electron Energy	-6185.85157275	Eh
Two Electron Energy	2719.48676349	Eh
Potential Energy	-2230.70277189	Eh
Kinetic Energy	1112.85672152	Eh
Virial Ratio	2.00448335
Dispersion correction	-0.028180908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.26263	23.88385	-0.37878
y	-5.96614	5.59127	-0.37486
z	-7.76481	7.15559	-0.60922
μ [Debye]			2.05736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84605037	Eh
Final Single Point Energy	-1117.87423128
Nuclear Repulsion	2348.51875889	Eh
Dispersion correction	-0.028180908	Eh

Report data

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