Phenothrin_RR_CONF88_gas

Title:	Phenothrin_RR_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461672
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_CONF88_gas
O	0.444511	-2.586486	-0.405630
O	-0.122235	-1.715711	1.578992
O	2.973167	2.043675	0.521732
C	-3.048271	-2.077680	0.646386
C	-2.598360	-0.714659	0.235108
C	-1.762502	-1.921390	-0.145747
C	-4.185705	-2.715022	-0.118057
C	-3.036047	-2.456811	2.107039
C	-3.347855	0.073343	-0.774543
C	-0.422738	-2.056540	0.464066
C	-2.892118	0.590903	-1.917125
C	-3.800775	1.369915	-2.821596
C	-1.482426	0.464306	-2.409506
C	1.815987	-2.694914	-0.009302
C	2.591105	-1.474474	-0.420733
C	2.444705	-0.285730	0.285730
C	3.435750	-1.514089	-1.524158
C	3.104779	0.858213	-0.139009
C	4.125028	-0.375981	-1.915511
C	3.954235	0.818808	-1.235661
C	1.731444	2.435432	0.936385
C	0.594163	2.224456	0.165686
C	1.641844	3.097378	2.151779
C	-0.636055	2.664301	0.628127
C	0.407141	3.545283	2.596466
C	-0.737001	3.324317	1.844509
H	-2.164612	-0.127513	1.042729
H	-1.819887	-2.239816	-1.180146
H	-4.190286	-2.432732	-1.170832
H	-5.147086	-2.419001	0.306723
H	-4.122703	-3.803017	-0.062359
H	-3.999036	-2.200526	2.553834
H	-2.259112	-1.949864	2.671806
H	-2.894848	-3.532246	2.229848
H	-4.389555	0.257469	-0.522721
H	-3.854429	0.910256	-3.811837
H	-3.429007	2.386634	-2.971393
H	-4.814402	1.437140	-2.428257
H	-1.067080	1.452905	-2.622424
H	-1.448059	-0.088509	-3.352017
H	-0.819036	-0.032225	-1.706225
H	2.194837	-3.577132	-0.524958
H	1.891399	-2.867917	1.064892
H	1.810232	-0.250133	1.161509
H	3.556847	-2.435764	-2.079500
H	4.787919	-0.413279	-2.769709
H	4.470911	1.717044	-1.547029
H	0.663831	1.717536	-0.787758
H	2.535601	3.256387	2.740429
H	-1.520197	2.484734	0.028721
H	0.341174	4.060099	3.545979
H	-1.699290	3.665459	2.201344

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	1.431705
O1	C10	1.337660
O2	C10	1.203963
O3	C18	1.363532
O3	C21	1.366487
C4	C8	1.509105
C4	C5	1.493116
C4	C7	1.511401
C4	C6	1.518257
C5	C6	1.516545
C5	H27	1.088637
C5	C9	1.483942
C6	H28	1.083822
C6	C10	1.478210
C7	H30	1.091934
C7	H29	1.089974
C7	H31	1.091240
C8	H34	1.091595
C8	H32	1.092088
C8	H33	1.086087
C9	C11	1.334563
C9	H35	1.087408
C11	C13	1.498565
C11	C12	1.500195
C12	H37	1.092871
C12	H38	1.089346
C12	H36	1.093043
C13	H40	1.093212
C13	H39	1.093240
C13	H41	1.086846
C14	H43	1.090646
C14	H42	1.089833
C14	C15	1.503182
C15	C17	1.390159
C15	C16	1.390552
C16	H44	1.082041
C16	C18	1.387338
C17	H45	1.082845
C17	C19	1.386921
C18	C20	1.387723
C19	H46	1.081883
C19	C20	1.385239
C20	H47	1.082004
C21	C23	1.386861
C21	C22	1.389927
C22	C24	1.385912
C22	H48	1.082071
C23	H49	1.081940
C23	C25	1.386671
C24	C26	1.387587
C24	H50	1.083162
C25	C26	1.386840
C25	H51	1.082110
C26	H52	1.081531

Total SCF energy

	Value	Units
Total Energy	-1117.84610434	Eh
Nuclear Repulsion	2358.26862138	Eh
Electronic Energy	-3476.11472572	Eh
One Electron Energy	-6205.28632429	Eh
Two Electron Energy	2729.17159857	Eh
Potential Energy	-2230.69743465	Eh
Kinetic Energy	1112.85133031	Eh
Virial Ratio	2.00448827
Dispersion correction	-0.028718033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.63370	25.17696	-0.45674
y	-4.53686	4.25059	-0.28627
z	-7.65273	6.90346	-0.74926
μ [Debye]			2.34612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84610434	Eh
Final Single Point Energy	-1117.87482237
Nuclear Repulsion	2358.26862138	Eh
Dispersion correction	-0.028718033	Eh

Report data

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