Phenothrin_RR_CONF62_gas

Title:	Phenothrin_RR_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410719
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_CONF62_gas
O	0.503964	-2.172539	-0.198818
O	-0.702226	-3.282951	1.329820
O	2.803160	2.237768	0.660613
C	-3.102826	-2.626238	-0.580280
C	-3.035051	-1.583548	0.483432
C	-1.787266	-1.917007	-0.312817
C	-3.761992	-2.279886	-1.895148
C	-3.294225	-4.069599	-0.183615
C	-3.673982	-0.251230	0.324674
C	-0.646631	-2.553977	0.375069
C	-3.113835	0.917846	0.640031
C	-3.837136	2.212683	0.426667
C	-1.735368	1.050909	1.212362
C	1.734194	-2.545767	0.404491
C	2.700123	-1.402124	0.276574
C	2.272846	-0.098154	0.495693
C	4.037987	-1.643474	-0.009995
C	3.178734	0.948636	0.414474
C	4.940252	-0.592114	-0.067229
C	4.516367	0.710988	0.134088
C	1.698470	2.762187	0.062030
C	1.047615	3.783482	0.743125
C	1.249299	2.357811	-1.190259
C	-0.046889	4.405485	0.165354
C	0.146296	2.984316	-1.751188
C	-0.506720	4.008860	-1.082372
H	-3.022916	-1.980742	1.496166
H	-1.501236	-1.185704	-1.059919
H	-3.597058	-1.241766	-2.183621
H	-4.840572	-2.440852	-1.838389
H	-3.377232	-2.913338	-2.695909
H	-2.846530	-4.738855	-0.920787
H	-4.360968	-4.297138	-0.139492
H	-2.862270	-4.303228	0.785682
H	-4.686310	-0.247211	-0.070450
H	-3.254972	2.876292	-0.217832
H	-3.978632	2.743928	1.371107
H	-4.816184	2.068293	-0.028762
H	-1.744209	1.704182	2.087529
H	-1.059616	1.517184	0.490239
H	-1.307467	0.098641	1.517513
H	2.125981	-3.436546	-0.093904
H	1.582469	-2.802390	1.455544
H	1.234438	0.107991	0.724399
H	4.378373	-2.655606	-0.190742
H	5.980966	-0.786425	-0.289694
H	5.208842	1.540185	0.077059
H	1.409432	4.087119	1.716691
H	1.753677	1.567595	-1.730414
H	-0.546402	5.202842	0.699621
H	-0.198732	2.668136	-2.726789
H	-1.362093	4.495977	-1.530656

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	C10	1.341160
O1	C14	1.420122
O2	C10	1.202515
O3	C18	1.365101
O3	C21	1.361491
C4	C6	1.518303
C4	C7	1.511072
C4	C8	1.509062
C4	C5	1.491066
C5	C6	1.517292
C5	H27	1.087906
C5	C9	1.486105
C6	C10	1.476471
C6	H28	1.083872
C7	H31	1.091109
C7	H29	1.090006
C7	H30	1.092001
C8	H33	1.091632
C8	H34	1.086602
C8	H32	1.091676
C9	H35	1.086714
C9	C11	1.334149
C11	C13	1.498479
C11	C12	1.498430
C12	H38	1.089403
C12	H36	1.093010
C12	H37	1.092799
C13	H40	1.093396
C13	H39	1.092136
C13	H41	1.087672
C14	C15	1.502432
C14	H43	1.092515
C14	H42	1.093335
C15	C16	1.389574
C15	C17	1.389335
C16	C18	1.386722
C16	H44	1.083094
C17	H45	1.083025
C17	C19	1.386620
C18	C20	1.387211
C19	C20	1.385021
C19	H46	1.081819
C20	H47	1.081823
C21	C23	1.390504
C21	C22	1.389441
C22	H48	1.082099
C22	C24	1.385152
C23	H49	1.081945
C23	C25	1.386999
C24	H50	1.082004
C24	C26	1.387651
C25	C26	1.386880
C25	H51	1.082040
C26	H52	1.081621

Total SCF energy

	Value	Units
Total Energy	-1117.84678936	Eh
Nuclear Repulsion	2318.40111879	Eh
Electronic Energy	-3436.24790814	Eh
One Electron Energy	-6125.21612279	Eh
Two Electron Energy	2688.96821464	Eh
Potential Energy	-2230.69650710	Eh
Kinetic Energy	1112.84971775	Eh
Virial Ratio	2.00449034
Dispersion correction	-0.028092304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.30885	24.29929	-0.00956
y	-2.33459	2.74947	0.41488
z	-4.06642	3.39381	-0.67261
μ [Debye]			2.00887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84678936	Eh
Final Single Point Energy	-1117.87488166
Nuclear Repulsion	2318.40111879	Eh
Dispersion correction	-0.028092304	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License