Phenothrin_RR_CONF163_gas

Title:	Phenothrin_RR_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417655
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_CONF163_gas
O	0.298485	-2.653986	-1.266383
O	-0.112141	-3.148050	0.876308
O	1.140142	2.174228	-0.283883
C	-3.067134	-3.537343	-0.106283
C	-2.902973	-2.156083	0.425652
C	-1.924925	-2.679720	-0.617477
C	-4.159061	-3.810821	-1.113649
C	-2.802897	-4.706553	0.810777
C	-3.818787	-1.038150	0.090617
C	-0.517005	-2.869100	-0.220637
C	-3.496483	0.254668	0.164574
C	-4.491237	1.325998	-0.165005
C	-2.141391	0.745337	0.571997
C	1.688509	-2.589693	-0.981119
C	2.056801	-1.328627	-0.246409
C	1.469486	-0.120056	-0.599420
C	3.008122	-1.356750	0.764078
C	1.816239	1.043948	0.069785
C	3.362573	-0.185078	1.414130
C	2.768561	1.021565	1.081773
C	1.740425	3.395201	-0.176923
C	1.023490	4.414562	0.430940
C	3.002284	3.638503	-0.705826
C	1.570823	5.686839	0.504676
C	3.541827	4.911723	-0.616267
C	2.832221	5.940209	-0.012127
H	-2.469993	-2.116526	1.421841
H	-2.056799	-2.291940	-1.620765
H	-5.110038	-3.998446	-0.610825
H	-3.918584	-4.696179	-1.704323
H	-4.308129	-2.984196	-1.808184
H	-2.471818	-5.579560	0.245302
H	-3.724859	-4.979701	1.327650
H	-2.049611	-4.490015	1.563398
H	-4.827870	-1.299798	-0.214099
H	-4.658232	1.983570	0.691772
H	-5.454644	0.914919	-0.464132
H	-4.128669	1.961048	-0.977258
H	-1.684829	1.338446	-0.224118
H	-1.447334	-0.053957	0.823327
H	-2.215871	1.404716	1.440616
H	2.173012	-2.616427	-1.958443
H	2.017693	-3.466930	-0.419844
H	0.724618	-0.071710	-1.384198
H	3.457022	-2.296657	1.058561
H	4.095284	-0.211538	2.209766
H	3.035406	1.925520	1.613109
H	0.041569	4.206590	0.835572
H	3.555979	2.842076	-1.186381
H	1.007800	6.481420	0.976158
H	4.523618	5.101225	-1.029783
H	3.258315	6.932234	0.050537

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	1.420449
O1	C10	1.343459
O2	C10	1.202088
O3	C18	1.363716
O3	C21	1.364755
C4	C5	1.489222
C4	C8	1.509262
C4	C6	1.517062
C4	C7	1.510590
C5	H27	1.086936
C5	C9	1.483488
C5	C6	1.522791
C6	C10	1.474987
C6	H28	1.083675
C7	H30	1.091139
C7	H31	1.089912
C7	H29	1.091967
C8	H32	1.091566
C8	H33	1.091687
C8	H34	1.086631
C9	C11	1.334439
C9	H35	1.086076
C11	C13	1.497673
C11	C12	1.498635
C12	H38	1.092931
C12	H37	1.089319
C12	H36	1.092866
C13	H41	1.093081
C13	H40	1.088004
C13	H39	1.092715
C14	C15	1.505233
C14	H42	1.091155
C14	H43	1.092216
C15	C17	1.388123
C15	C16	1.389316
C16	C18	1.386715
C16	H44	1.083071
C17	C19	1.386008
C17	H45	1.082431
C18	C20	1.389798
C19	H46	1.081944
C19	C20	1.385388
C20	H47	1.081970
C21	C23	1.389684
C21	C22	1.386575
C22	H48	1.082196
C22	C24	1.386975
C23	C25	1.385719
C23	H49	1.082500
C24	C26	1.386509
C24	H50	1.081965
C25	C26	1.387915
C25	H51	1.082044
C26	H52	1.081479

Total SCF energy

	Value	Units
Total Energy	-1117.84647247	Eh
Nuclear Repulsion	2261.10868730	Eh
Electronic Energy	-3378.95515976	Eh
One Electron Energy	-6011.08920347	Eh
Two Electron Energy	2632.13404370	Eh
Potential Energy	-2230.70245114	Eh
Kinetic Energy	1112.85597868	Eh
Virial Ratio	2.00448440
Dispersion correction	-0.025763769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57515	21.76795	0.19280
y	-6.29305	6.78734	0.49428
z	0.66750	-1.00850	-0.34100
μ [Debye]			1.60309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84647247	Eh
Final Single Point Energy	-1117.87223623
Nuclear Repulsion	2261.1086873	Eh
Dispersion correction	-0.025763769	Eh

Report data

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