Phenothrin_RR_CONF526_gas

Title:	Phenothrin_RR_CONF526_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417553
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_CONF526_gas
O	-0.581154	-1.029778	1.529820
O	-0.742692	-2.862500	0.251317
O	3.723198	2.416505	0.750441
C	-3.290610	-1.402169	-0.815413
C	-3.686505	-2.467625	0.162267
C	-2.641542	-1.445409	0.556105
C	-4.226336	-0.244365	-1.068238
C	-2.519318	-1.806816	-2.048409
C	-4.994324	-2.474434	0.847111
C	-1.239974	-1.879122	0.737746
C	-5.873540	-3.478607	0.876538
C	-7.168206	-3.346040	1.622320
C	-5.681868	-4.798782	0.193023
C	0.797287	-1.291326	1.807383
C	1.702107	-0.592611	0.831304
C	2.285685	0.617057	1.183840
C	1.956562	-1.132405	-0.426695
C	3.126946	1.277261	0.299267
C	2.785877	-0.459065	-1.308739
C	3.379544	0.743781	-0.957320
C	3.945326	3.462533	-0.096255
C	5.159660	4.124089	0.015366
C	2.984382	3.902264	-0.998700
C	5.411008	5.233617	-0.777067
C	3.253358	5.006751	-1.792073
C	4.463616	5.677210	-1.687309
H	-3.266346	-3.442298	-0.060697
H	-2.959523	-0.663990	1.237865
H	-4.729595	0.103755	-0.167313
H	-4.998477	-0.529373	-1.784936
H	-3.679205	0.602230	-1.486455
H	-3.218547	-2.023467	-2.858295
H	-1.905053	-2.690019	-1.894532
H	-1.866859	-0.998303	-2.383995
H	-5.258513	-1.565250	1.379764
H	-7.276639	-2.367132	2.087916
H	-7.248150	-4.100780	2.408915
H	-8.022842	-3.498097	0.958247
H	-6.473594	-4.966905	-0.542041
H	-5.747672	-5.619910	0.911384
H	-4.730806	-4.889226	-0.327058
H	0.988016	-2.365177	1.816261
H	0.961077	-0.908213	2.814449
H	2.101346	1.053845	2.158009
H	1.510997	-2.075660	-0.709963
H	2.987430	-0.881706	-2.284125
H	4.040087	1.249670	-1.649532
H	5.895207	3.770283	0.725809
H	2.033147	3.391591	-1.077633
H	6.357982	5.749067	-0.685085
H	2.503656	5.348838	-2.493309
H	4.664423	6.540072	-2.307662

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	1.430227
O1	C10	1.335219
O2	C10	1.204548
O3	C18	1.362700
O3	C21	1.363968
C4	C6	1.517966
C4	C7	1.509971
C4	C8	1.509606
C4	C5	1.499262
C5	H27	1.084543
C5	C9	1.476295
C5	C6	1.513929
C6	H28	1.084677
C6	C10	1.478341
C7	H31	1.091321
C7	H30	1.091369
C7	H29	1.089093
C8	H32	1.091684
C8	H34	1.091794
C8	H33	1.086760
C9	C11	1.335009
C9	H35	1.086338
C11	C12	1.499975
C11	C13	1.498931
C12	H36	1.089403
C12	H38	1.092940
C12	H37	1.093049
C13	H41	1.087742
C13	H39	1.093350
C13	H40	1.092989
C14	C15	1.503207
C14	H42	1.090694
C14	H43	1.089855
C15	C16	1.388575
C15	C17	1.392367
C16	C18	1.387825
C16	H44	1.083407
C17	C19	1.385335
C17	H45	1.080971
C18	C20	1.388315
C19	H46	1.081955
C19	C20	1.386641
C20	H47	1.082312
C21	C22	1.387344
C21	C23	1.389670
C22	C24	1.386426
C22	H48	1.082099
C23	C25	1.386247
C23	H49	1.082527
C24	H50	1.082086
C24	C26	1.386675
C25	C26	1.387521
C25	H51	1.082039
C26	H52	1.081523

Total SCF energy

	Value	Units
Total Energy	-1117.84829965	Eh
Nuclear Repulsion	2140.72503482	Eh
Electronic Energy	-3258.57333447	Eh
One Electron Energy	-5770.11160720	Eh
Two Electron Energy	2511.53827273	Eh
Potential Energy	-2230.69574246	Eh
Kinetic Energy	1112.84744282	Eh
Virial Ratio	2.00449375
Dispersion correction	-0.022600554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.98753	34.58595	-0.40158
y	-14.76907	15.19096	0.42189
z	-5.79800	5.53305	-0.26495
μ [Debye]			1.62646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84829965	Eh
Final Single Point Energy	-1117.8709002
Nuclear Repulsion	2140.72503482	Eh
Dispersion correction	-0.022600554	Eh

Report data

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