Phenothrin_RR_CONF119_gas

Title:	Phenothrin_RR_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417677
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_RR_CONF119_gas
O	0.435000	-2.740123	0.008039
O	-0.241518	-1.334924	1.614828
O	2.882514	2.199461	0.122901
C	-3.111486	-2.086771	0.644070
C	-2.671649	-0.822289	-0.011188
C	-1.774833	-2.046072	-0.073617
C	-4.174035	-2.916995	-0.036498
C	-3.177960	-2.154944	2.150046
C	-3.324715	-0.294357	-1.235879
C	-0.478992	-1.989592	0.632505
C	-2.702905	0.215180	-2.300759
C	-3.476926	0.746086	-3.470070
C	-1.213815	0.316301	-2.432906
C	1.800476	-2.590314	0.410422
C	2.412125	-1.412789	-0.295664
C	2.391307	-0.153708	0.292481
C	2.940865	-1.567158	-1.572938
C	2.869496	0.945760	-0.409553
C	3.441965	-0.469600	-2.253962
C	3.398812	0.792241	-1.683257
C	1.847200	2.618558	0.910144
C	0.521505	2.334048	0.605814
C	2.163218	3.396930	2.014175
C	-0.483801	2.825693	1.422559
C	1.146214	3.892085	2.816017
C	-0.179847	3.604631	2.529447
H	-2.310881	-0.066228	0.683259
H	-1.745060	-2.566698	-1.023846
H	-4.091690	-3.963419	0.261284
H	-4.104927	-2.873279	-1.123284
H	-5.170479	-2.571504	0.246197
H	-3.019506	-3.176493	2.500601
H	-4.168622	-1.843368	2.486360
H	-2.444103	-1.517077	2.634473
H	-4.411602	-0.301016	-1.235383
H	-4.552644	0.653422	-3.327438
H	-3.211832	0.215128	-4.387736
H	-3.250257	1.800502	-3.644972
H	-0.909939	1.361786	-2.531419
H	-0.866848	-0.188537	-3.337383
H	-0.673643	-0.108799	-1.590492
H	2.287020	-3.517294	0.108766
H	1.880919	-2.497668	1.493973
H	1.984328	-0.031641	1.287846
H	2.959642	-2.546334	-2.035039
H	3.859860	-0.591971	-3.244429
H	3.775642	1.657222	-2.213085
H	0.270896	1.730377	-0.256498
H	3.200562	3.611357	2.236041
H	-1.514609	2.597421	1.184253
H	1.396566	4.499128	3.676035
H	-0.970193	3.984341	3.162541

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	1.431391
O1	C10	1.337399
O2	C10	1.204136
O3	C21	1.366480
O3	C18	1.362146
C4	C8	1.508983
C4	C5	1.490548
C4	C7	1.510449
C4	C6	1.517686
C5	C9	1.484950
C5	C6	1.518493
C5	H27	1.088135
C6	H28	1.083916
C6	C10	1.476822
C7	H31	1.091870
C7	H30	1.089858
C7	H29	1.091081
C8	H33	1.091603
C8	H34	1.086319
C8	H32	1.091585
C9	C11	1.334258
C9	H35	1.086908
C11	C13	1.498358
C11	C12	1.499419
C12	H37	1.092841
C12	H38	1.092594
C12	H36	1.089082
C13	H41	1.087271
C13	H39	1.093199
C13	H40	1.092395
C14	H42	1.089501
C14	H43	1.090476
C14	C15	1.503076
C15	C17	1.390980
C15	C16	1.389832
C16	H44	1.082259
C16	C18	1.389369
C17	H45	1.082901
C17	C19	1.385470
C18	C20	1.387828
C19	H46	1.081959
C19	C20	1.385572
C20	H47	1.082086
C21	C23	1.387305
C21	C22	1.389615
C22	C24	1.385434
C22	H48	1.082038
C23	H49	1.082260
C23	C25	1.386516
C24	C26	1.387203
C24	H50	1.082341
C25	H51	1.082039
C25	C26	1.386791
C26	H52	1.081496

Total SCF energy

	Value	Units
Total Energy	-1117.84610592	Eh
Nuclear Repulsion	2346.78869406	Eh
Electronic Energy	-3464.63479998	Eh
One Electron Energy	-6182.39643799	Eh
Two Electron Energy	2717.76163801	Eh
Potential Energy	-2230.70303798	Eh
Kinetic Energy	1112.85693207	Eh
Virial Ratio	2.00448321
Dispersion correction	-0.028108983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.23967	23.86389	-0.37578
y	-6.02596	5.64695	-0.37901
z	-7.72616	7.12702	-0.59915
μ [Debye]			2.03952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84610592	Eh
Final Single Point Energy	-1117.8742149
Nuclear Repulsion	2346.78869406	Eh
Dispersion correction	-0.028108983	Eh

Report data

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