Phenothrin_RR_CONF94_gas

Title:	Phenothrin_RR_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461676
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_CONF94_gas
O	0.107140	-2.350293	0.305225
O	-0.355561	-1.237596	-1.580744
O	3.222099	1.499339	1.299532
C	-2.317560	0.236853	0.450052
C	-3.062540	-0.603530	-0.531123
C	-1.915031	-1.216578	0.238252
C	-2.958497	0.537731	1.783704
C	-1.440138	1.354827	-0.053953
C	-4.462734	-1.035225	-0.282458
C	-0.668606	-1.572678	-0.470499
C	-4.971763	-2.235775	-0.561611
C	-6.411020	-2.553744	-0.289279
C	-4.176481	-3.351737	-1.166483
C	1.342495	-2.780363	-0.234007
C	2.428234	-1.737528	-0.187467
C	2.299606	-0.566313	0.541467
C	3.617627	-1.988911	-0.866202
C	3.346671	0.345644	0.573924
C	4.663287	-1.085066	-0.807598
C	4.533250	0.096357	-0.091064
C	2.351523	2.450501	0.856767
C	1.969454	2.566422	-0.474402
C	1.869797	3.345857	1.804682
C	1.105758	3.586097	-0.846505
C	1.008572	4.358305	1.415900
C	0.619990	4.485027	0.089594
H	-2.821284	-0.395325	-1.571230
H	-2.174677	-1.884416	1.051871
H	-3.600648	1.417963	1.710692
H	-2.195681	0.749925	2.534442
H	-3.567994	-0.287842	2.151047
H	-0.981438	1.135426	-1.014837
H	-0.640941	1.583016	0.653179
H	-2.032893	2.263306	-0.172052
H	-5.127212	-0.283750	0.135352
H	-6.503200	-3.406085	0.388380
H	-6.932725	-2.830479	-1.208559
H	-6.940380	-1.712189	0.155961
H	-4.650895	-3.704553	-2.085366
H	-4.135130	-4.210650	-0.491543
H	-3.156575	-3.064617	-1.410853
H	1.216329	-3.134127	-1.260699
H	1.632732	-3.636244	0.378186
H	1.392638	-0.346046	1.090104
H	3.726511	-2.898121	-1.445625
H	5.583941	-1.290985	-1.337050
H	5.338459	0.817491	-0.048153
H	2.330953	1.869151	-1.218490
H	2.175365	3.242667	2.837628
H	0.808447	3.669685	-1.883549
H	0.635229	5.050535	2.159200
H	-0.055087	5.275178	-0.209491

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	1.414862
O1	C10	1.344699
O2	C10	1.201216
O3	C18	1.368590
O3	C21	1.363324
C4	C7	1.509952
C4	C5	1.491289
C4	C8	1.507898
C4	C6	1.522941
C5	C9	1.486182
C5	H27	1.087831
C5	C6	1.511470
C6	H28	1.084158
C6	C10	1.477400
C7	H30	1.091110
C7	H29	1.092015
C7	H31	1.089953
C8	H34	1.091164
C8	H32	1.087125
C8	H33	1.091248
C9	H35	1.086651
C9	C11	1.333551
C11	C13	1.497903
C11	C12	1.498910
C12	H38	1.089346
C12	H36	1.092796
C12	H37	1.092627
C13	H40	1.093154
C13	H41	1.087365
C13	H39	1.092654
C14	C15	1.506154
C14	H42	1.093235
C14	H43	1.091581
C15	C16	1.385509
C15	C17	1.392311
C16	C18	1.388908
C16	H44	1.082641
C17	H45	1.083628
C17	C19	1.383393
C18	C20	1.382868
C19	H46	1.081816
C19	C20	1.387837
C20	H47	1.081775
C21	C23	1.390059
C21	C22	1.389757
C22	H48	1.081913
C22	C24	1.387144
C23	H49	1.082126
C23	C25	1.384887
C24	H50	1.082054
C24	C26	1.385759
C25	H51	1.082156
C25	C26	1.387855
C26	H52	1.081443

Total SCF energy

	Value	Units
Total Energy	-1117.84608121	Eh
Nuclear Repulsion	2306.78435555	Eh
Electronic Energy	-3424.63043676	Eh
One Electron Energy	-6102.36885751	Eh
Two Electron Energy	2677.73842075	Eh
Potential Energy	-2230.70291088	Eh
Kinetic Energy	1112.85682967	Eh
Virial Ratio	2.00448328
Dispersion correction	-0.027758798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.86840	28.47556	-0.39283
y	-5.12571	4.69187	-0.43383
z	-0.86997	1.03551	0.16554
μ [Debye]			1.54598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84608121	Eh
Final Single Point Energy	-1117.87384001
Nuclear Repulsion	2306.78435555	Eh
Dispersion correction	-0.027758798	Eh

Report data

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