Phenothrin_RR_CONF395_gas

Title:	Phenothrin_RR_CONF395_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461593
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_CONF395_gas
O	-0.219144	-0.562557	1.547562
O	-0.563450	-2.705364	0.993808
O	4.137805	1.786897	-0.775969
C	-2.660603	-1.412329	-0.935077
C	-3.362201	-2.000199	0.252828
C	-2.209468	-1.053090	0.470735
C	-3.342386	-0.309566	-1.707315
C	-1.825267	-2.316814	-1.807419
C	-4.730551	-1.585533	0.644652
C	-0.932609	-1.559947	1.016968
C	-5.844144	-2.282253	0.413372
C	-7.183282	-1.780198	0.861949
C	-5.865211	-3.600670	-0.298348
C	1.095086	-0.864091	2.024684
C	2.103185	-0.761100	0.915513
C	2.637606	0.483111	0.598248
C	2.485454	-1.882469	0.188497
C	3.544714	0.605616	-0.445465
C	3.398659	-1.750775	-0.847018
C	3.926945	-0.513301	-1.173688
C	3.483321	2.965334	-0.560361
C	2.186805	3.174037	-1.015164
C	4.176211	3.979899	0.082140
C	1.587844	4.407292	-0.815679
C	3.568771	5.213194	0.266001
C	2.272516	5.430814	-0.175150
H	-3.112391	-3.039222	0.445775
H	-2.461431	-0.046017	0.786135
H	-4.041218	-0.729173	-2.433360
H	-2.608704	0.284693	-2.254818
H	-3.908351	0.365775	-1.066855
H	-1.402623	-3.158141	-1.264549
H	-1.001621	-1.766845	-2.267001
H	-2.444661	-2.715431	-2.613393
H	-4.822941	-0.635178	1.162785
H	-7.660308	-2.487150	1.545477
H	-7.862388	-1.661682	0.013853
H	-7.111785	-0.820121	1.371607
H	-6.519757	-3.553940	-1.172330
H	-6.267159	-4.385872	0.346969
H	-4.882927	-3.918394	-0.641767
H	1.120515	-1.849469	2.491408
H	1.292749	-0.117305	2.793541
H	2.345776	1.353692	1.173473
H	2.065665	-2.849762	0.427818
H	3.698708	-2.622333	-1.413565
H	4.637934	-0.406714	-1.982342
H	1.651411	2.381120	-1.521445
H	5.185946	3.800041	0.427025
H	0.578761	4.569940	-1.170824
H	4.112619	6.004438	0.764622
H	1.800067	6.392152	-0.026062

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	1.430304
O1	C10	1.336170
O2	C10	1.203659
O3	C21	1.365119
O3	C18	1.362503
C4	C6	1.519501
C4	C7	1.509061
C4	C5	1.499650
C4	C8	1.508927
C5	H27	1.085911
C5	C6	1.507744
C5	C9	1.482517
C6	H28	1.084969
C6	C10	1.478392
C7	H30	1.091418
C7	H29	1.091594
C7	H31	1.089308
C8	H33	1.091822
C8	H34	1.091851
C8	H32	1.086815
C9	H35	1.086357
C9	C11	1.333791
C11	C12	1.498857
C11	C13	1.498403
C12	H36	1.092953
C12	H38	1.089317
C12	H37	1.092931
C13	H39	1.092913
C13	H41	1.088011
C13	H40	1.092949
C14	H43	1.089909
C14	H42	1.090618
C14	C15	1.502375
C15	C16	1.390800
C15	C17	1.390018
C16	H44	1.083494
C16	C18	1.388232
C17	H45	1.081274
C17	C19	1.386931
C18	C20	1.388663
C19	H46	1.081951
C19	C20	1.384609
C20	H47	1.082029
C21	C22	1.389733
C21	C23	1.386451
C22	C24	1.385448
C22	H48	1.082444
C23	H49	1.082063
C23	C25	1.387013
C24	C26	1.388038
C24	H50	1.082049
C25	C26	1.386452
C25	H51	1.081878
C26	H52	1.081483

Total SCF energy

	Value	Units
Total Energy	-1117.84786976	Eh
Nuclear Repulsion	2197.86107827	Eh
Electronic Energy	-3315.70894802	Eh
One Electron Energy	-5884.42277814	Eh
Two Electron Energy	2568.71383011	Eh
Potential Energy	-2230.70823781	Eh
Kinetic Energy	1112.86036805	Eh
Virial Ratio	2.00448170
Dispersion correction	-0.023640489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.09508	34.50340	-0.59168
y	-10.61328	11.16697	0.55369
z	-5.50544	5.41678	-0.08866
μ [Debye]			2.07202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84786976	Eh
Final Single Point Energy	-1117.87151025
Nuclear Repulsion	2197.86107827	Eh
Dispersion correction	-0.023640489	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License