Phenothrin_RS_CONF185_gas

Title:	Phenothrin_RS_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410331
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_RS_CONF185_gas
O	-1.883755	1.863627	-0.807857
O	-2.993198	0.026431	-1.437512
O	3.077751	0.597527	0.572011
C	-5.026081	0.682294	0.793573
C	-3.899512	0.024798	1.514332
C	-3.620320	1.192290	0.562512
C	-5.908443	1.605490	1.602322
C	-5.785926	-0.054765	-0.282206
C	-3.450173	-1.354500	1.204605
C	-2.841987	0.934566	-0.664871
C	-2.200940	-1.796102	1.349522
C	-1.832622	-3.210343	1.022752
C	-1.067285	-0.933546	1.810380
C	-0.959401	1.680792	-1.878845
C	0.107587	0.686081	-1.515198
C	1.141540	1.074820	-0.670386
C	0.068041	-0.618885	-1.990319
C	2.121593	0.167844	-0.300759
C	1.054851	-1.520302	-1.618092
C	2.082666	-1.139724	-0.770770
C	4.382299	0.252454	0.372649
C	5.149676	0.000774	1.501281
C	4.954152	0.200556	-0.893317
C	6.495192	-0.300939	1.361080
C	6.299060	-0.111440	-1.018360
C	7.075728	-0.363715	0.102946
H	-3.790205	0.309996	2.558015
H	-3.375902	2.132468	1.043550
H	-6.379127	2.356027	0.964921
H	-5.349957	2.132289	2.377386
H	-6.702418	1.041252	2.095124
H	-5.174531	-0.750507	-0.847353
H	-6.221833	0.651258	-0.990996
H	-6.608205	-0.611575	0.171839
H	-4.204354	-2.047125	0.845409
H	-1.075386	-3.234079	0.234920
H	-2.690169	-3.790507	0.684365
H	-1.400649	-3.718322	1.888658
H	-0.612973	-1.341201	2.717310
H	-1.363547	0.092838	2.016559
H	-0.278312	-0.904226	1.055010
H	-0.522893	2.666428	-2.041100
H	-1.475392	1.383606	-2.793159
H	1.190440	2.087960	-0.289130
H	-0.741236	-0.933349	-2.634297
H	1.020302	-2.537618	-1.985348
H	2.843610	-1.851797	-0.478286
H	4.689433	0.048225	2.479408
H	4.359351	0.405052	-1.774196
H	7.090311	-0.495178	2.243590
H	6.742722	-0.149899	-2.004540
H	8.124709	-0.604255	-0.003349

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	1.426490
O1	C10	1.342314
O2	C10	1.201894
O3	C18	1.364036
O3	C21	1.364062
C4	C6	1.513159
C4	C7	1.511598
C4	C8	1.509278
C4	C5	1.490286
C5	C9	1.483341
C5	H27	1.087456
C5	C6	1.531975
C6	C10	1.476040
C6	H28	1.084008
C7	H29	1.091389
C7	H30	1.090939
C7	H31	1.091611
C8	H34	1.091942
C8	H32	1.085012
C8	H33	1.091268
C9	H35	1.085145
C9	C11	1.332890
C11	C12	1.497503
C11	C13	1.497186
C12	H38	1.092903
C12	H36	1.093000
C12	H37	1.089258
C13	H40	1.088000
C13	H41	1.092667
C13	H39	1.093208
C14	H42	1.090112
C14	C15	1.503380
C14	H43	1.091117
C15	C16	1.390642
C15	C17	1.389331
C16	C18	1.385544
C16	H44	1.083605
C17	C19	1.387407
C17	H45	1.080983
C18	C20	1.390021
C19	C20	1.385351
C19	H46	1.082129
C20	H47	1.082419
C21	C22	1.387811
C21	C23	1.390100
C22	H48	1.082039
C22	C24	1.386038
C23	H49	1.082384
C23	C25	1.386274
C24	C26	1.387034
C24	H50	1.081998
C25	H51	1.082066
C25	C26	1.387149
C26	H52	1.081443

Total SCF energy

	Value	Units
Total Energy	-1117.84403823	Eh
Nuclear Repulsion	2277.47984501	Eh
Electronic Energy	-3395.32388325	Eh
One Electron Energy	-6043.95320516	Eh
Two Electron Energy	2648.62932191	Eh
Potential Energy	-2230.71086183	Eh
Kinetic Energy	1112.86682360	Eh
Virial Ratio	2.00447243
Dispersion correction	-0.027617129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.66616	21.05753	0.39137
y	-6.95827	7.04039	0.08212
z	7.04529	-6.95015	0.09514
μ [Debye]			1.04481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84403823	Eh
Final Single Point Energy	-1117.87165536
Nuclear Repulsion	2277.47984501	Eh
Dispersion correction	-0.027617129	Eh

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