Phenothrin_RR_CONF250_gas

Title:	Phenothrin_RR_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461559
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_CONF250_gas
O	0.538960	-2.719993	0.068182
O	-0.194157	-0.851573	1.055195
O	3.581759	2.094621	0.125225
C	-2.990167	-2.153775	0.501041
C	-2.706564	-1.068824	-0.492422
C	-1.685637	-2.157349	-0.278624
C	-3.977836	-3.231207	0.124893
C	-3.011189	-1.812359	1.970685
C	-3.416815	-0.966502	-1.791476
C	-0.397019	-1.812246	0.359119
C	-4.503513	-0.223449	-2.004507
C	-5.140761	-0.137053	-3.357897
C	-5.166286	0.584923	-0.930929
C	1.857093	-2.484678	0.569340
C	2.562134	-1.409264	-0.207761
C	2.756227	-0.156600	0.355306
C	2.994058	-1.655947	-1.507400
C	3.355713	0.852637	-0.386824
C	3.612322	-0.650916	-2.232615
C	3.786946	0.609608	-1.682144
C	2.631125	2.723514	0.875968
C	1.267097	2.518396	0.706473
C	3.092460	3.640709	1.811327
C	0.373445	3.231153	1.491131
C	2.185917	4.354049	2.578157
C	0.821916	4.150380	2.427053
H	-2.422827	-0.121012	-0.043163
H	-1.616442	-2.919301	-1.047904
H	-3.930902	-3.492527	-0.931532
H	-4.997655	-2.900964	0.331198
H	-3.797047	-4.138356	0.703925
H	-2.722997	-2.673345	2.576378
H	-4.023854	-1.531274	2.265370
H	-2.349416	-0.988837	2.224777
H	-3.002181	-1.525218	-2.625705
H	-5.147814	0.893167	-3.722609
H	-6.183501	-0.462217	-3.324117
H	-4.621554	-0.748334	-4.095028
H	-6.223162	0.320499	-0.846758
H	-5.132759	1.651200	-1.168856
H	-4.712263	0.445328	0.048181
H	2.365969	-3.441660	0.454488
H	1.826134	-2.242548	1.633243
H	2.411964	0.036762	1.362862
H	2.847132	-2.632783	-1.951276
H	3.952903	-0.842876	-3.241457
H	4.255961	1.404099	-2.247348
H	0.894432	1.803303	-0.014126
H	4.157715	3.790447	1.928530
H	-0.686856	3.059070	1.362703
H	2.551454	5.067410	3.304966
H	0.116157	4.700892	3.034155

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	1.429688
O1	C10	1.335929
O2	C10	1.203564
O3	C18	1.362283
O3	C21	1.364854
C4	C8	1.508927
C4	C5	1.498172
C4	C7	1.509251
C4	C6	1.519766
C5	C6	1.507610
C5	H27	1.086595
C5	C9	1.484071
C6	H28	1.084966
C6	C10	1.478631
C7	H30	1.091629
C7	H29	1.089277
C7	H31	1.091275
C8	H34	1.086598
C8	H33	1.091485
C8	H32	1.091428
C9	C11	1.333575
C9	H35	1.086289
C11	C12	1.498404
C11	C13	1.498434
C12	H38	1.089313
C12	H36	1.092894
C12	H37	1.092785
C13	H40	1.093014
C13	H41	1.088246
C13	H39	1.092699
C14	H42	1.089936
C14	H43	1.091547
C14	C15	1.502493
C15	C17	1.391572
C15	C16	1.387041
C16	C18	1.388776
C16	H44	1.082162
C17	C19	1.385018
C17	H45	1.082969
C18	C20	1.386679
C19	C20	1.386518
C19	H46	1.081946
C20	H47	1.081964
C21	C23	1.388875
C21	C22	1.389739
C22	C24	1.386479
C22	H48	1.081434
C23	C25	1.385172
C23	H49	1.082093
C24	C26	1.386382
C24	H50	1.081825
C25	H51	1.082013
C25	C26	1.387376
C26	H52	1.081542

Total SCF energy

	Value	Units
Total Energy	-1117.84720236	Eh
Nuclear Repulsion	2253.32706010	Eh
Electronic Energy	-3371.17426246	Eh
One Electron Energy	-5995.61798992	Eh
Two Electron Energy	2624.44372745	Eh
Potential Energy	-2230.71566565	Eh
Kinetic Energy	1112.86846329	Eh
Virial Ratio	2.00447379
Dispersion correction	-0.024691138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.30930	33.61574	-0.69356
y	-7.17301	6.56827	-0.60474
z	-3.94825	3.65757	-0.29068
μ [Debye]			2.45284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84720236	Eh
Final Single Point Energy	-1117.8718935
Nuclear Repulsion	2253.3270601	Eh
Dispersion correction	-0.024691138	Eh

Report data

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