Phenothrin_RR_CONF10_gas

Title:	Phenothrin_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417688
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_CONF10_gas
O	0.720473	-2.323375	-1.252933
O	0.202197	-2.532382	0.912231
O	3.085634	2.073593	-0.330607
C	-2.748387	-2.264581	-0.127699
C	-2.265051	-0.929951	0.347964
C	-1.429263	-1.710216	-0.637414
C	-3.870660	-2.304643	-1.136054
C	-2.781773	-3.417561	0.844617
C	-2.878376	0.353234	-0.079713
C	-0.115348	-2.232622	-0.206687
C	-3.930756	0.929092	0.503013
C	-4.444958	2.257168	0.037083
C	-4.666007	0.322342	1.658743
C	2.063524	-2.687679	-0.970527
C	2.839857	-1.577183	-0.315737
C	2.578466	-0.251773	-0.633668
C	3.857472	-1.878079	0.581072
C	3.313358	0.761075	-0.032880
C	4.608834	-0.861505	1.148039
C	4.335768	0.465122	0.854692
C	1.812972	2.562323	-0.290861
C	1.518398	3.613709	-1.148717
C	0.849780	2.083015	0.589868
C	0.256888	4.186988	-1.122570
C	-0.409375	2.662785	0.599597
C	-0.714900	3.712783	-0.253752
H	-1.862172	-0.940209	1.357884
H	-1.452178	-1.357271	-1.663122
H	-3.821500	-1.483691	-1.850237
H	-4.836847	-2.237715	-0.631958
H	-3.851029	-3.241089	-1.695955
H	-2.006272	-3.355303	1.603233
H	-2.667096	-4.370351	0.324458
H	-3.748446	-3.438204	1.351897
H	-2.402902	0.868391	-0.909018
H	-4.394520	3.000765	0.836692
H	-5.494618	2.193691	-0.259388
H	-3.877904	2.637565	-0.811335
H	-4.284100	-0.658865	1.934111
H	-5.728399	0.214523	1.427401
H	-4.606912	0.965458	2.540540
H	2.494696	-2.926102	-1.944298
H	2.104588	-3.590343	-0.356506
H	1.794805	0.001152	-1.337393
H	4.055628	-2.908909	0.846845
H	5.398987	-1.101235	1.846975
H	4.901436	1.267117	1.309843
H	2.279780	3.976423	-1.826724
H	1.071986	1.265478	1.263279
H	0.033762	5.006915	-1.792645
H	-1.159324	2.282944	1.280120
H	-1.700263	4.158848	-0.237189

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	1.342186
O1	C14	1.419949
O2	C10	1.201111
O3	C18	1.364992
O3	C21	1.363857
C4	C5	1.497032
C4	C8	1.508601
C4	C6	1.518953
C4	C7	1.509265
C5	H27	1.087362
C5	C6	1.509412
C5	C9	1.485139
C6	H28	1.084976
C6	C10	1.478109
C7	H29	1.089237
C7	H30	1.091838
C7	H31	1.091240
C8	H34	1.091886
C8	H33	1.091570
C8	H32	1.086635
C9	C11	1.333674
C9	H35	1.085914
C11	C13	1.498149
C11	C12	1.498426
C12	H38	1.089066
C12	H37	1.092571
C12	H36	1.093094
C13	H39	1.088323
C13	H41	1.093003
C13	H40	1.092621
C14	H42	1.091322
C14	H43	1.092479
C14	C15	1.504873
C15	C16	1.387846
C15	C17	1.389369
C16	H44	1.083201
C16	C18	1.388119
C17	H45	1.082826
C17	C19	1.385431
C18	C20	1.385891
C19	H46	1.081815
C19	C20	1.385842
C20	H47	1.081822
C21	C22	1.388562
C21	C23	1.390381
C22	C24	1.385908
C22	H48	1.082108
C23	H49	1.082231
C23	C25	1.386254
C24	C26	1.387115
C24	H50	1.082158
C25	C26	1.387100
C25	H51	1.081580
C26	H52	1.081753

Total SCF energy

	Value	Units
Total Energy	-1117.84664491	Eh
Nuclear Repulsion	2327.91181529	Eh
Electronic Energy	-3445.75846019	Eh
One Electron Energy	-6144.55335955	Eh
Two Electron Energy	2698.79489936	Eh
Potential Energy	-2230.71663942	Eh
Kinetic Energy	1112.86999451	Eh
Virial Ratio	2.00447191
Dispersion correction	-0.028139046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85239	31.20811	-0.64428
y	-3.38674	3.27637	-0.11037
z	2.82747	-3.14668	-0.31922
μ [Debye]			1.84903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84664491	Eh
Final Single Point Energy	-1117.87478395
Nuclear Repulsion	2327.91181529	Eh
Dispersion correction	-0.028139046	Eh

Report data

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