Phenothrin_RS_CONF4_gas

Title:	Phenothrin_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462092
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_RS_CONF4_gas
O	-1.481284	2.146754	0.910360
O	-2.238488	1.235597	-0.979942
O	3.370727	1.035074	-0.279494
C	-3.494802	-0.955883	0.832816
C	-2.080610	-1.426295	0.673540
C	-2.364774	0.015884	1.090045
C	-4.235296	-1.418389	2.066301
C	-4.386985	-0.834825	-0.377791
C	-1.493150	-1.772982	-0.637055
C	-2.046388	1.156109	0.204424
C	-1.019361	-2.974271	-0.980322
C	-0.416304	-3.199819	-2.334681
C	-1.041483	-4.187496	-0.099481
C	-0.985375	3.252082	0.162750
C	0.229581	2.885862	-0.644734
C	1.236666	2.125530	-0.063641
C	0.360125	3.311658	-1.959210
C	2.353030	1.772315	-0.808393
C	1.496487	2.985922	-2.683356
C	2.492513	2.205693	-2.119571
C	3.091895	-0.020378	0.540449
C	3.965212	-0.248726	1.595201
C	2.014590	-0.871626	0.322430
C	3.761332	-1.335698	2.431512
C	1.816507	-1.945612	1.175303
C	2.683781	-2.185826	2.230905
H	-1.706871	-2.016189	1.504496
H	-2.162695	0.223770	2.134332
H	-5.022798	-0.712612	2.336969
H	-3.573891	-1.522751	2.927804
H	-4.704230	-2.388174	1.890058
H	-5.177692	-0.103936	-0.199705
H	-4.863752	-1.798119	-0.567495
H	-3.862308	-0.540613	-1.280541
H	-1.450680	-0.987353	-1.381673
H	-0.459608	-2.306410	-2.955995
H	-0.928885	-4.005450	-2.866424
H	0.631805	-3.499343	-2.250652
H	-1.425500	-3.995893	0.900504
H	-0.042761	-4.621064	-0.001505
H	-1.669822	-4.964657	-0.542194
H	-0.736280	4.001345	0.915590
H	-1.762543	3.668618	-0.482040
H	1.144828	1.793906	0.963614
H	-0.433091	3.884222	-2.422625
H	1.596165	3.318493	-3.708172
H	3.370741	1.925491	-2.685842
H	4.798994	0.423341	1.751150
H	1.327382	-0.707427	-0.497955
H	4.446745	-1.511360	3.250429
H	0.970876	-2.596843	0.999794
H	2.521838	-3.028535	2.889469

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	1.341293
O1	C14	1.423586
O2	C10	1.202474
O3	C21	1.365296
O3	C18	1.363439
C4	C6	1.512435
C4	C8	1.508713
C4	C5	1.498865
C4	C7	1.511201
C5	H27	1.085423
C5	C9	1.477484
C5	C6	1.527778
C6	C10	1.478448
C6	H28	1.083784
C7	H30	1.091117
C7	H31	1.091533
C7	H29	1.091578
C8	H34	1.084806
C8	H32	1.091389
C8	H33	1.091435
C9	H35	1.083269
C9	C11	1.336190
C11	C13	1.499428
C11	C12	1.499613
C12	H36	1.089076
C12	H38	1.093301
C12	H37	1.092946
C13	H39	1.088187
C13	H41	1.093062
C13	H40	1.093173
C14	H43	1.092358
C14	H42	1.090968
C14	C15	1.504083
C15	C16	1.389242
C15	C17	1.387873
C16	C18	1.387691
C16	H44	1.083357
C17	H45	1.082485
C17	C19	1.386294
C18	C20	1.387970
C19	H46	1.082029
C19	C20	1.385164
C20	H47	1.081878
C21	C23	1.390231
C21	C22	1.388282
C22	C24	1.386539
C22	H48	1.082214
C23	C25	1.385668
C23	H49	1.082704
C24	H50	1.082254
C24	C26	1.387111
C25	C26	1.387142
C25	H51	1.081664
C26	H52	1.081707

Total SCF energy

	Value	Units
Total Energy	-1117.84507498	Eh
Nuclear Repulsion	2361.32770228	Eh
Electronic Energy	-3479.17277725	Eh
One Electron Energy	-6211.45210454	Eh
Two Electron Energy	2732.27932729	Eh
Potential Energy	-2230.69597045	Eh
Kinetic Energy	1112.85089548	Eh
Virial Ratio	2.00448773
Dispersion correction	-0.028326366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87914	17.53348	-0.34566
y	-20.94394	20.61783	-0.32610
z	0.40645	0.10682	0.51327
μ [Debye]			1.77792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84507498	Eh
Final Single Point Energy	-1117.87340134
Nuclear Repulsion	2361.32770228	Eh
Dispersion correction	-0.028326366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License