Phenothrin_RR_CONF89_gas

Title:	Phenothrin_RR_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461673
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_CONF89_gas
O	0.425205	-2.033102	-1.246728
O	-0.026542	-3.028813	0.708659
O	2.416598	2.059776	1.043543
C	-2.990985	-2.823260	-0.345703
C	-2.730275	-1.725051	0.628866
C	-1.769315	-1.935851	-0.521921
C	-4.073404	-2.629570	-1.381111
C	-2.844663	-4.255443	0.104811
C	-3.581937	-0.508450	0.672304
C	-0.397125	-2.408556	-0.250641
C	-3.141969	0.749584	0.713562
C	-4.093762	1.906582	0.743571
C	-1.693275	1.124154	0.737305
C	1.798274	-2.349162	-1.120214
C	2.569278	-1.358490	-0.287386
C	2.078213	-0.085717	-0.028586
C	3.828351	-1.719396	0.177231
C	2.852768	0.819131	0.688369
C	4.592796	-0.809544	0.887831
C	4.114952	0.464749	1.142311
C	1.567803	2.794009	0.274912
C	1.566219	2.761553	-1.114927
C	0.718478	3.658595	0.953916
C	0.690783	3.579992	-1.813298
C	-0.140799	4.479332	0.242799
C	-0.168392	4.438246	-1.143618
H	-2.341626	-2.060499	1.587958
H	-1.839962	-1.222586	-1.335176
H	-5.043996	-2.933985	-0.983746
H	-3.872781	-3.238864	-2.263839
H	-4.159780	-1.592208	-1.703821
H	-2.087183	-4.381958	0.873982
H	-2.585316	-4.904567	-0.733823
H	-3.794504	-4.608784	0.510728
H	-4.655128	-0.677971	0.685644
H	-3.910350	2.582489	-0.095043
H	-3.962365	2.498218	1.652552
H	-5.133753	1.586405	0.698452
H	-1.032934	0.270179	0.865465
H	-1.493181	1.815713	1.557686
H	-1.403770	1.650785	-0.176359
H	2.183000	-2.340777	-2.142188
H	1.934731	-3.357232	-0.722160
H	1.094405	0.198426	-0.377627
H	4.209100	-2.716054	-0.009666
H	5.571368	-1.093806	1.250975
H	4.702690	1.180804	1.700914
H	2.242395	2.111286	-1.653855
H	0.739407	3.680172	2.035653
H	0.690750	3.548519	-2.894936
H	-0.800093	5.149102	0.779185
H	-0.845715	5.074470	-1.696849

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	C10	1.345133
O1	C14	1.414644
O2	C10	1.200961
O3	C21	1.360274
O3	C18	1.362201
C4	C6	1.520206
C4	C5	1.491247
C4	C8	1.508483
C4	C7	1.510370
C5	C6	1.513999
C5	H27	1.087856
C5	C9	1.485710
C6	C10	1.476465
C6	H28	1.084030
C7	H30	1.091191
C7	H31	1.089827
C7	H29	1.092070
C8	H34	1.091703
C8	H32	1.086925
C8	H33	1.091755
C9	H35	1.086579
C9	C11	1.333388
C11	C13	1.496523
C11	C12	1.498484
C12	H37	1.092495
C12	H38	1.089096
C12	H36	1.092595
C13	H40	1.091474
C13	H39	1.087083
C13	H41	1.093588
C14	H43	1.092370
C14	C15	1.506480
C14	H42	1.092023
C15	C16	1.388551
C15	C17	1.389743
C16	H44	1.081871
C16	C18	1.390219
C17	H45	1.083156
C17	C19	1.384615
C18	C20	1.387357
C19	C20	1.384528
C19	H46	1.081796
C20	H47	1.081762
C21	C23	1.389211
C21	C22	1.390219
C22	C24	1.387066
C22	H48	1.081899
C23	H49	1.082155
C23	C25	1.384794
C24	C26	1.386814
C24	H50	1.082096
C25	C26	1.387300
C25	H51	1.082114
C26	H52	1.081486

Total SCF energy

	Value	Units
Total Energy	-1117.84562860	Eh
Nuclear Repulsion	2325.18770771	Eh
Electronic Energy	-3443.03333631	Eh
One Electron Energy	-6138.98965354	Eh
Two Electron Energy	2695.95631723	Eh
Potential Energy	-2230.70878419	Eh
Kinetic Energy	1112.86315558	Eh
Virial Ratio	2.00447717
Dispersion correction	-0.027988057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.26713	24.01551	-0.25162
y	-3.46851	3.82549	0.35698
z	-2.77099	2.00890	-0.76209
μ [Debye]			2.23263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8456286	Eh
Final Single Point Energy	-1117.87361666
Nuclear Repulsion	2325.18770771	Eh
Dispersion correction	-0.027988057	Eh

Report data

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