Phenothrin_RR_CONF117_gas

Title:	Phenothrin_RR_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417679
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_CONF117_gas
O	0.448315	-2.855821	0.182605
O	-0.260430	-1.306064	1.633769
O	2.869657	2.180259	0.112768
C	-3.119150	-2.096430	0.623217
C	-2.618746	-0.908994	-0.123927
C	-1.751757	-2.155695	-0.030490
C	-4.170143	-2.967144	-0.024342
C	-3.257414	-2.014894	2.123631
C	-3.185369	-0.475303	-1.426023
C	-0.479336	-2.046689	0.709757
C	-2.492021	0.077560	-2.423300
C	-3.166444	0.523704	-3.685462
C	-1.012040	0.307630	-2.377828
C	1.809677	-2.602139	0.539719
C	2.310533	-1.422322	-0.244701
C	2.401895	-0.169557	0.345673
C	2.597340	-1.568645	-1.599201
C	2.751608	0.933711	-0.424253
C	2.968117	-0.468514	-2.352989
C	3.034550	0.789929	-1.773578
C	1.905914	2.668758	0.946469
C	0.571092	2.291562	0.867043
C	2.311957	3.621334	1.871749
C	-0.349598	2.867149	1.729034
C	1.377905	4.195373	2.718433
C	0.044011	3.819018	2.656697
H	-2.263974	-0.103567	0.515815
H	-1.694668	-2.759993	-0.928271
H	-5.169724	-2.572092	0.169067
H	-4.131817	-3.979056	0.382070
H	-4.045846	-3.039271	-1.105000
H	-3.160723	-3.002572	2.578415
H	-4.247466	-1.631709	2.378413
H	-2.518223	-1.362473	2.580779
H	-4.258812	-0.588896	-1.549990
H	-2.748391	0.011656	-4.555740
H	-3.016898	1.593116	-3.852973
H	-4.239007	0.334495	-3.667311
H	-0.783092	1.372605	-2.468179
H	-0.513817	-0.185618	-3.215821
H	-0.545936	-0.055527	-1.464458
H	2.345790	-3.511087	0.268201
H	1.915810	-2.449175	1.614457
H	2.172026	-0.050877	1.396882
H	2.525711	-2.544171	-2.063914
H	3.195842	-0.584308	-3.404350
H	3.308791	1.658674	-2.357296
H	0.243958	1.551697	0.149282
H	3.354450	3.907277	1.919227
H	-1.386155	2.562649	1.668212
H	1.699602	4.937198	3.437455
H	-0.680793	4.262500	3.325709

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	1.339074
O1	C14	1.430102
O2	C10	1.204261
O3	C18	1.362428
O3	C21	1.364730
C4	C8	1.508976
C4	C5	1.489507
C4	C7	1.510649
C4	C6	1.516776
C5	C9	1.484791
C5	C6	1.521402
C5	H27	1.088047
C6	C10	1.476111
C6	H28	1.083719
C7	H29	1.092078
C7	H31	1.090171
C7	H30	1.091149
C8	H32	1.091643
C8	H33	1.091764
C8	H34	1.086757
C9	C11	1.334523
C9	H35	1.086532
C11	C13	1.498447
C11	C12	1.498981
C12	H36	1.092861
C12	H37	1.092733
C12	H38	1.089275
C13	H41	1.087833
C13	H39	1.093047
C13	H40	1.092590
C14	H42	1.089645
C14	H43	1.090745
C14	C15	1.502711
C15	C17	1.392242
C15	C16	1.387915
C16	H44	1.082573
C16	C18	1.390067
C17	C19	1.384182
C17	H45	1.082931
C18	C20	1.386148
C19	C20	1.387015
C19	H46	1.081955
C20	H47	1.081967
C21	C22	1.389365
C21	C23	1.388674
C22	C24	1.386362
C22	H48	1.081479
C23	H49	1.082039
C23	C25	1.385225
C24	C26	1.386197
C24	H50	1.082067
C25	H51	1.082029
C25	C26	1.387346
C26	H52	1.081478

Total SCF energy

	Value	Units
Total Energy	-1117.84542769	Eh
Nuclear Repulsion	2351.14989782	Eh
Electronic Energy	-3468.99532550	Eh
One Electron Energy	-6191.09594532	Eh
Two Electron Energy	2722.10061981	Eh
Potential Energy	-2230.70381883	Eh
Kinetic Energy	1112.85839115	Eh
Virial Ratio	2.00448129
Dispersion correction	-0.028677293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.48261	23.14323	-0.33938
y	-5.90383	5.47480	-0.42903
z	-8.14855	7.51259	-0.63595
μ [Debye]			2.13221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84542769	Eh
Final Single Point Energy	-1117.87410498
Nuclear Repulsion	2351.14989782	Eh
Dispersion correction	-0.028677293	Eh

Report data

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