Phenothrin_RR_CONF353_gas

Title:	Phenothrin_RR_CONF353_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461581
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_CONF353_gas
O	-0.032201	-2.423124	-1.148813
O	-1.177790	-0.511146	-1.332225
O	3.694125	2.209031	-0.868334
C	-2.955952	-1.934791	0.858703
C	-3.637093	-1.944992	-0.475210
C	-2.219148	-2.441638	-0.372143
C	-3.330303	-2.989421	1.871215
C	-2.588578	-0.610289	1.480993
C	-4.726493	-2.898102	-0.811703
C	-1.126501	-1.662700	-0.994350
C	-5.996728	-2.765807	-0.427756
C	-7.044247	-3.758936	-0.830408
C	-6.481233	-1.629274	0.419990
C	1.109879	-1.790597	-1.708496
C	1.818743	-0.888066	-0.736322
C	2.383831	0.293361	-1.192334
C	1.961628	-1.244340	0.600392
C	3.111388	1.101295	-0.329982
C	2.672466	-0.421304	1.458627
C	3.259133	0.750054	1.005419
C	3.813309	3.344862	-0.120266
C	5.033053	4.004288	-0.142171
C	2.743261	3.863554	0.599370
C	5.182306	5.189995	0.561573
C	2.909106	5.044178	1.305558
C	4.125825	5.711800	1.292215
H	-3.717525	-0.965704	-0.940976
H	-2.075760	-3.516792	-0.401475
H	-2.510843	-3.155278	2.572882
H	-3.577176	-3.943834	1.408264
H	-4.202189	-2.674827	2.448346
H	-1.713541	-0.709472	2.126303
H	-3.414626	-0.256582	2.101674
H	-2.372908	0.158893	0.743553
H	-4.460207	-3.748484	-1.433128
H	-6.636719	-4.556951	-1.449815
H	-7.848797	-3.277119	-1.391255
H	-7.508359	-4.216832	0.046792
H	-5.683916	-0.947457	0.709608
H	-6.955432	-1.999708	1.332308
H	-7.241701	-1.049320	-0.109090
H	0.845345	-1.240611	-2.614603
H	1.765738	-2.613641	-1.997517
H	2.260712	0.600501	-2.223820
H	1.521426	-2.159871	0.972999
H	2.784264	-0.698818	2.498534
H	3.824625	1.375668	1.683416
H	5.853854	3.588575	-0.711688
H	1.789338	3.351774	0.604783
H	6.134320	5.703821	0.542031
H	2.075546	5.447851	1.865113
H	4.246880	6.634318	1.843572

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	1.420451
O1	C10	1.341490
O2	C10	1.201194
O3	C21	1.365256
O3	C18	1.362529
C4	C8	1.508812
C4	C5	1.497792
C4	C7	1.509160
C4	C6	1.521432
C5	H27	1.087388
C5	C9	1.486082
C5	C6	1.505938
C6	H28	1.085070
C6	C10	1.479109
C7	H29	1.091494
C7	H30	1.089116
C7	H31	1.091895
C8	H34	1.087185
C8	H32	1.091766
C8	H33	1.092112
C9	C11	1.333572
C9	H35	1.086382
C11	C12	1.498576
C11	C13	1.498374
C12	H37	1.092702
C12	H36	1.089299
C12	H38	1.092954
C13	H40	1.092891
C13	H39	1.088332
C13	H41	1.092970
C14	C15	1.504052
C14	H42	1.092471
C14	H43	1.091369
C15	C16	1.386738
C15	C17	1.390738
C16	C18	1.387713
C16	H44	1.083262
C17	C19	1.385369
C17	H45	1.082040
C18	C20	1.388703
C19	C20	1.386238
C19	H46	1.082090
C20	H47	1.082060
C21	C23	1.389935
C21	C22	1.386758
C22	C24	1.386879
C22	H48	1.082073
C23	C25	1.385669
C23	H49	1.082551
C24	H50	1.082003
C24	C26	1.386460
C25	C26	1.387913
C25	H51	1.082070
C26	H52	1.081521

Total SCF energy

	Value	Units
Total Energy	-1117.84682166	Eh
Nuclear Repulsion	2168.15220236	Eh
Electronic Energy	-3285.99902403	Eh
One Electron Energy	-5825.12467831	Eh
Two Electron Energy	2539.12565429	Eh
Potential Energy	-2230.70010741	Eh
Kinetic Energy	1112.85328575	Eh
Virial Ratio	2.00448715
Dispersion correction	-0.024086109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.70298	34.40142	-0.30156
y	-14.05274	13.61855	-0.43419
z	9.78813	-9.11504	0.67309
μ [Debye]			2.17544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84682166	Eh
Final Single Point Energy	-1117.87090777
Nuclear Repulsion	2168.15220236	Eh
Dispersion correction	-0.024086109	Eh

Report data

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