Phenothrin_RR_CONF555_gas

Title:	Phenothrin_RR_CONF555_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461634
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_CONF555_gas
O	-0.039839	-2.414471	-1.109358
O	-1.247896	-0.559913	-1.427303
O	2.518824	2.740521	-0.359680
C	-2.996263	-1.987547	0.797733
C	-3.679070	-2.001489	-0.536735
C	-2.260106	-2.488677	-0.435727
C	-3.360246	-3.044159	1.811785
C	-2.629601	-0.661954	1.418697
C	-4.764230	-2.959014	-0.873083
C	-1.168347	-1.695065	-1.041309
C	-6.030746	-2.845428	-0.471218
C	-7.073986	-3.839375	-0.882889
C	-6.515608	-1.727314	0.400251
C	1.118468	-1.736966	-1.587581
C	1.668458	-0.773905	-0.572369
C	1.868253	0.556592	-0.905562
C	1.998632	-1.218328	0.704365
C	2.398101	1.439000	0.025855
C	2.513774	-0.328754	1.632048
C	2.716687	1.003713	1.304948
C	3.566357	3.497422	0.073818
C	4.863256	3.002758	0.149346
C	3.301136	4.823118	0.386757
C	5.888681	3.845183	0.550127
C	4.338274	5.656692	0.775211
C	5.634691	5.172096	0.865028
H	-3.765502	-1.022282	-1.001685
H	-2.104236	-3.562239	-0.464117
H	-3.603757	-3.999867	1.349793
H	-4.230733	-2.734671	2.393761
H	-2.536057	-3.205010	2.509118
H	-1.741498	-0.755938	2.046827
H	-3.446563	-0.316797	2.055972
H	-2.433977	0.112547	0.680904
H	-4.498536	-3.795609	-1.513287
H	-7.875379	-3.357372	-1.448447
H	-7.543536	-4.301217	-0.010638
H	-6.659974	-4.634298	-1.502207
H	-6.984913	-2.116112	1.307388
H	-7.279567	-1.139054	-0.114588
H	-5.718506	-1.049169	0.698670
H	0.909972	-1.227663	-2.530820
H	1.837625	-2.532295	-1.787030
H	1.594343	0.924188	-1.886523
H	1.847232	-2.255480	0.975574
H	2.762136	-0.671592	2.627871
H	3.112113	1.692115	2.040322
H	5.073889	1.972046	-0.105059
H	2.286389	5.192346	0.318088
H	6.897667	3.458498	0.608173
H	4.127157	6.690313	1.015644
H	6.441200	5.823099	1.173690

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	1.424565
O1	C10	1.340040
O2	C10	1.201620
O3	C21	1.363138
O3	C18	1.362780
C4	C8	1.509051
C4	C5	1.499075
C4	C7	1.509044
C4	C6	1.521342
C5	H27	1.087426
C5	C9	1.485785
C5	C6	1.503667
C6	H28	1.085190
C6	C10	1.479354
C7	H31	1.091528
C7	H29	1.089088
C7	H30	1.091891
C8	H34	1.087409
C8	H32	1.091837
C8	H33	1.092099
C9	C11	1.333589
C9	H35	1.086437
C11	C12	1.498584
C11	C13	1.498242
C12	H36	1.092892
C12	H38	1.089433
C12	H37	1.092976
C13	H39	1.092844
C13	H40	1.093043
C13	H41	1.088258
C14	C15	1.503539
C14	H42	1.092044
C14	H43	1.090649
C15	C16	1.386058
C15	C17	1.391609
C16	C18	1.388136
C16	H44	1.082792
C17	C19	1.384669
C17	H45	1.082664
C18	C20	1.388183
C19	C20	1.386952
C19	H46	1.082074
C20	H47	1.082143
C21	C22	1.390088
C21	C23	1.387711
C22	C24	1.386291
C22	H48	1.082338
C23	H49	1.082015
C23	C25	1.386145
C24	C26	1.387217
C24	H50	1.082103
C25	C26	1.386938
C25	H51	1.082012
C26	H52	1.081450

Total SCF energy

	Value	Units
Total Energy	-1117.84660919	Eh
Nuclear Repulsion	2169.24887761	Eh
Electronic Energy	-3287.09548680	Eh
One Electron Energy	-5827.40736787	Eh
Two Electron Energy	2540.31188107	Eh
Potential Energy	-2230.70462430	Eh
Kinetic Energy	1112.85801511	Eh
Virial Ratio	2.00448269
Dispersion correction	-0.024244710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.62778	31.72672	0.09894
y	-15.74733	15.18920	-0.55813
z	8.37267	-7.76141	0.61126
μ [Debye]			2.11891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84660919	Eh
Final Single Point Energy	-1117.8708539
Nuclear Repulsion	2169.24887761	Eh
Dispersion correction	-0.024244710	Eh

Report data

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