Phenothrin_RS_CONF304_gas

Title:	Phenothrin_RS_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417104
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF304_gas
O	-1.102161	0.864011	-1.484338
O	-1.713593	1.573170	0.542236
O	4.078386	0.682972	-0.899016
C	-1.810536	-1.483522	1.197477
C	-3.212273	-1.149576	0.786596
C	-2.041071	-0.723951	-0.094611
C	-1.366703	-2.917308	1.025135
C	-1.182320	-0.818961	2.396871
C	-4.062590	-0.183097	1.505583
C	-1.626022	0.684268	-0.263408
C	-5.349645	-0.354385	1.820723
C	-6.104328	0.723900	2.541171
C	-6.168053	-1.571902	1.511763
C	-0.526908	2.139939	-1.751804
C	0.795649	2.308678	-1.057750
C	1.810796	1.389510	-1.298140
C	1.017976	3.368081	-0.189841
C	3.037543	1.533419	-0.667171
C	2.255413	3.517049	0.418203
C	3.267876	2.600450	0.190573
C	3.850078	-0.655221	-1.031198
C	2.966886	-1.343817	-0.207240
C	4.583438	-1.332519	-1.994969
C	2.823967	-2.713730	-0.360191
C	4.436126	-2.704171	-2.130587
C	3.554101	-3.401303	-1.318839
H	-3.753016	-1.981824	0.349355
H	-1.916612	-1.310250	-0.997414
H	-1.831736	-3.390773	0.159363
H	-1.623960	-3.509375	1.905268
H	-0.284562	-2.975564	0.889371
H	-1.444198	-1.376969	3.297393
H	-1.490431	0.211080	2.542887
H	-0.093909	-0.825798	2.308539
H	-3.599990	0.751687	1.794222
H	-5.489212	1.604527	2.720619
H	-6.475826	0.369760	3.506351
H	-6.980496	1.038701	1.968093
H	-6.618485	-1.969955	2.424372
H	-5.603943	-2.379559	1.051056
H	-6.995851	-1.321946	0.843220
H	-1.212970	2.944369	-1.479417
H	-0.396793	2.160228	-2.834343
H	1.642292	0.560692	-1.975835
H	0.220457	4.068388	0.020354
H	2.428233	4.343791	1.094284
H	4.232341	2.702497	0.670117
H	2.397247	-0.817943	0.548446
H	5.267757	-0.782122	-2.627204
H	2.137690	-3.248591	0.283654
H	5.011924	-3.228300	-2.881928
H	3.438260	-4.470791	-1.429806

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	1.424937
O1	C10	1.340674
O2	C10	1.202862
O3	C21	1.363949
O3	C18	1.363952
C4	C6	1.516439
C4	C8	1.508258
C4	C7	1.510772
C4	C5	1.498402
C5	C6	1.526236
C5	H27	1.084536
C5	C9	1.474470
C6	C10	1.477782
C6	H28	1.083647
C7	H29	1.090865
C7	H30	1.091494
C7	H31	1.092179
C8	H32	1.091280
C8	H33	1.085006
C8	H34	1.092011
C9	C11	1.336100
C9	H35	1.082189
C11	C12	1.500430
C11	C13	1.499198
C12	H36	1.089070
C12	H38	1.093247
C12	H37	1.093160
C13	H40	1.087557
C13	H39	1.092790
C13	H41	1.093013
C14	H43	1.090519
C14	C15	1.503110
C14	H42	1.091780
C15	C17	1.387455
C15	C16	1.390389
C16	C18	1.386990
C16	H44	1.083791
C17	H45	1.081965
C17	C19	1.386780
C18	C20	1.388284
C19	H46	1.081876
C19	C20	1.384576
C20	H47	1.081928
C21	C23	1.387589
C21	C22	1.390359
C22	C24	1.385814
C22	H48	1.082633
C23	H49	1.082105
C23	C25	1.386190
C24	H50	1.082400
C24	C26	1.387393
C25	C26	1.386685
C25	H51	1.082020
C26	H52	1.081452

Total SCF energy

	Value	Units
Total Energy	-1117.84498141	Eh
Nuclear Repulsion	2266.55283373	Eh
Electronic Energy	-3384.39781514	Eh
One Electron Energy	-6021.81837916	Eh
Two Electron Energy	2637.42056402	Eh
Potential Energy	-2230.70119123	Eh
Kinetic Energy	1112.85620982	Eh
Virial Ratio	2.00448285
Dispersion correction	-0.024952789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.38491	27.08074	-0.30416
y	-11.98682	11.38349	-0.60333
z	13.44698	-13.68706	-0.24008
μ [Debye]			1.82259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84498141	Eh
Final Single Point Energy	-1117.8699342
Nuclear Repulsion	2266.55283373	Eh
Dispersion correction	-0.024952789	Eh

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