Phenothrin_RS_CONF362_gas

Title:	Phenothrin_RS_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462088
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_CONF362_gas
O	-1.860509	1.211589	0.090588
O	-3.277456	1.933817	1.652890
O	2.963992	0.109308	-1.429075
C	-3.984189	-0.789246	-0.751666
C	-3.152818	-1.480064	0.277824
C	-3.761077	-0.109419	0.583370
C	-5.388504	-1.312269	-0.956332
C	-3.374395	-0.270622	-2.031746
C	-1.697499	-1.707725	0.127811
C	-2.962831	1.107860	0.836196
C	-0.902430	-2.201269	1.078980
C	0.545791	-2.475698	0.813585
C	-1.369357	-2.522199	2.466532
C	-1.051209	2.363213	0.303849
C	0.128987	2.292139	-0.619197
C	0.984170	1.194529	-0.582965
C	0.397650	3.342512	-1.486846
C	2.109006	1.171584	-1.395152
C	1.517123	3.303968	-2.305276
C	2.381844	2.225277	-2.258047
C	3.404200	-0.476869	-0.280953
C	3.762336	-1.816025	-0.369390
C	3.546168	0.208081	0.919746
C	4.248562	-2.472642	0.748367
C	4.027211	-0.465821	2.032972
C	4.376301	-1.805401	1.958244
H	-3.666403	-2.274690	0.811289
H	-4.614847	-0.130598	1.250818
H	-5.821204	-1.695835	-0.031575
H	-5.393752	-2.124977	-1.684972
H	-6.048105	-0.526299	-1.328473
H	-3.962411	0.562836	-2.419946
H	-3.390236	-1.060031	-2.785570
H	-2.349450	0.071455	-1.933081
H	-1.260056	-1.493635	-0.841160
H	0.822151	-2.257074	-0.216967
H	0.791783	-3.523231	1.006279
H	1.194393	-1.885347	1.467015
H	-1.323270	-3.598180	2.655679
H	-2.385560	-2.187863	2.665459
H	-0.719077	-2.051083	3.207319
H	-0.722592	2.396338	1.346355
H	-1.626825	3.273750	0.120684
H	0.769320	0.363018	0.078606
H	-0.270803	4.193225	-1.527089
H	1.721533	4.123609	-2.981016
H	3.262444	2.187204	-2.885421
H	3.653352	-2.334007	-1.313287
H	3.288156	1.256221	0.993856
H	4.521895	-3.516793	0.672245
H	4.134109	0.070539	2.966726
H	4.749644	-2.322239	2.831722

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	1.423617
O1	C10	1.334843
O2	C10	1.203405
O3	C18	1.364032
O3	C21	1.362193
C4	C8	1.509776
C4	C6	1.514683
C4	C5	1.492735
C4	C7	1.512462
C5	H27	1.086179
C5	C9	1.480637
C5	C6	1.530361
C6	H28	1.083909
C6	C10	1.477459
C7	H29	1.090655
C7	H30	1.091530
C7	H31	1.091472
C8	H34	1.085018
C8	H32	1.091382
C8	H33	1.091636
C9	H35	1.084479
C9	C11	1.334332
C11	C13	1.498772
C11	C12	1.497695
C12	H38	1.093695
C12	H37	1.093146
C12	H36	1.089132
C13	H39	1.093451
C13	H40	1.088127
C13	H41	1.092511
C14	H42	1.093574
C14	H43	1.092685
C14	C15	1.499976
C15	C16	1.391905
C15	C17	1.388625
C16	C18	1.387599
C16	H44	1.084088
C17	H45	1.082664
C17	C19	1.387275
C18	C20	1.388991
C19	C20	1.383310
C19	H46	1.081767
C20	H47	1.081898
C21	C22	1.389036
C21	C23	1.389600
C22	C24	1.384537
C22	H48	1.082185
C23	H49	1.081970
C23	C25	1.387378
C24	H50	1.082015
C24	C26	1.387563
C25	H51	1.082130
C25	C26	1.386334
C26	H52	1.081421

Total SCF energy

	Value	Units
Total Energy	-1117.84166938	Eh
Nuclear Repulsion	2333.21306232	Eh
Electronic Energy	-3451.05473170	Eh
One Electron Energy	-6154.84757498	Eh
Two Electron Energy	2703.79284328	Eh
Potential Energy	-2230.70337000	Eh
Kinetic Energy	1112.86170062	Eh
Virial Ratio	2.00447492
Dispersion correction	-0.028621466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.48785	13.88070	0.39285
y	-13.89501	13.40656	-0.48846
z	2.24406	-2.55000	-0.30594
μ [Debye]			1.77292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84166938	Eh
Final Single Point Energy	-1117.87029084
Nuclear Repulsion	2333.21306232	Eh
Dispersion correction	-0.028621466	Eh

Report data

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