Phenothrin_RR_CONF190_gas

Title:	Phenothrin_RR_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461539
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_CONF190_gas
O	0.382914	-2.788010	0.568476
O	-0.090340	-2.190033	-1.534164
O	3.048898	1.436171	1.506899
C	-2.276098	-0.506306	0.024874
C	-2.896621	-1.643235	-0.727713
C	-1.733905	-1.920059	0.184975
C	-2.993928	0.051378	1.229208
C	-1.493641	0.535538	-0.736442
C	-4.236007	-2.195523	-0.396801
C	-0.424741	-2.300060	-0.385350
C	-5.397182	-1.599682	-0.669523
C	-6.705573	-2.244600	-0.326498
C	-5.497766	-0.262909	-1.338683
C	1.725188	-3.057760	0.183817
C	2.505383	-1.797576	-0.069535
C	2.415762	-0.733984	0.823225
C	3.320810	-1.682924	-1.185060
C	3.141130	0.421354	0.594733
C	4.058433	-0.526874	-1.396977
C	3.973336	0.533432	-0.511783
C	2.533430	2.635045	1.117610
C	1.733491	2.793298	-0.008068
C	2.818175	3.724815	1.932425
C	1.225147	4.049294	-0.309023
C	2.300605	4.969915	1.619042
C	1.504045	5.142401	0.495290
H	-2.632197	-1.675688	-1.782312
H	-1.958318	-2.380330	1.141593
H	-3.534503	-0.713699	1.784213
H	-3.720567	0.807758	0.926004
H	-2.285819	0.527614	1.909294
H	-2.166794	1.328151	-1.070875
H	-0.992737	0.133116	-1.613843
H	-0.739353	0.999527	-0.097671
H	-4.256235	-3.171846	0.079284
H	-6.571397	-3.212940	0.153706
H	-7.315691	-2.394589	-1.220509
H	-7.290248	-1.612686	0.346558
H	-6.051512	0.443352	-0.715011
H	-6.049686	-0.342667	-2.278643
H	-4.525874	0.173597	-1.560107
H	1.758136	-3.710241	-0.691696
H	2.148085	-3.605920	1.026957
H	1.778154	-0.792612	1.696756
H	3.371128	-2.494379	-1.899659
H	4.695632	-0.445898	-2.267481
H	4.540496	1.440405	-0.676854
H	1.503946	1.952852	-0.649756
H	3.442286	3.586828	2.805626
H	0.601804	4.165885	-1.185946
H	2.528082	5.813595	2.257319
H	1.105164	6.117528	0.251596

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	1.422121
O1	C10	1.341710
O2	C10	1.201542
O3	C21	1.361819
O3	C18	1.367628
C4	C7	1.508878
C4	C8	1.509066
C4	C6	1.522597
C4	C5	1.498013
C5	H27	1.087728
C5	C9	1.486095
C5	C6	1.503842
C6	C10	1.477695
C6	H28	1.085048
C7	H29	1.088850
C7	H31	1.091209
C7	H30	1.091809
C8	H32	1.092344
C8	H33	1.087511
C8	H34	1.091909
C9	C11	1.333316
C9	H35	1.086404
C11	C12	1.498490
C11	C13	1.498284
C12	H38	1.092778
C12	H36	1.089165
C12	H37	1.092701
C13	H39	1.092889
C13	H41	1.088182
C13	H40	1.092933
C14	C15	1.503647
C14	H43	1.090966
C14	H42	1.092401
C15	C16	1.391503
C15	C17	1.386529
C16	C18	1.383175
C16	H44	1.083069
C17	H45	1.082425
C17	C19	1.387605
C18	C20	1.389067
C19	C20	1.383856
C19	H46	1.081830
C20	H47	1.082367
C21	C23	1.390181
C21	C22	1.389999
C22	H48	1.082037
C22	C24	1.387989
C23	H49	1.082144
C23	C25	1.384327
C24	C26	1.385491
C24	H50	1.082194
C25	C26	1.388192
C25	H51	1.082099
C26	H52	1.081372

Total SCF energy

	Value	Units
Total Energy	-1117.84621012	Eh
Nuclear Repulsion	2262.47472129	Eh
Electronic Energy	-3380.32093141	Eh
One Electron Energy	-6013.67876875	Eh
Two Electron Energy	2633.35783734	Eh
Potential Energy	-2230.71398360	Eh
Kinetic Energy	1112.86777348	Eh
Virial Ratio	2.00447352
Dispersion correction	-0.026235508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.65170	31.25198	-0.39972
y	1.03939	-0.93258	0.10681
z	-3.60749	3.73517	0.12768
μ [Debye]			1.10059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84621012	Eh
Final Single Point Energy	-1117.87244563
Nuclear Repulsion	2262.47472129	Eh
Dispersion correction	-0.026235508	Eh

Report data

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