Phenothrin_RR_CONF33_octanol

Title:	Phenothrin_RR_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461780
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_CONF33_octanol
O	0.715444	-2.552566	-0.397932
O	-0.214023	-1.776789	1.487836
O	3.132323	2.090610	0.396219
C	-2.872810	-2.412907	-0.050932
C	-2.585439	-0.942648	-0.109579
C	-1.509233	-1.931584	-0.516616
C	-3.748774	-3.036824	-1.111224
C	-3.037561	-3.063357	1.300791
C	-3.175688	-0.060079	-1.136338
C	-0.299595	-2.066823	0.317258
C	-3.845423	1.076721	-0.917529
C	-4.406640	1.867861	-2.061063
C	-4.118869	1.659256	0.435871
C	2.010774	-2.688784	0.206532
C	2.880047	-1.525108	-0.176200
C	2.608148	-0.260111	0.337410
C	3.933990	-1.692777	-1.066570
C	3.362336	0.828931	-0.073565
C	4.710353	-0.602442	-1.436858
C	4.422754	0.664403	-0.955873
C	1.849698	2.491204	0.664103
C	0.798511	2.225920	-0.206622
C	1.640233	3.222741	1.823514
C	-0.472099	2.685970	0.104713
C	0.365730	3.689592	2.115004
C	-0.695870	3.417306	1.264231
H	-2.420961	-0.490503	0.862874
H	-1.332242	-2.032195	-1.581984
H	-3.584822	-4.115299	-1.157061
H	-3.565066	-2.636581	-2.107624
H	-4.803294	-2.874023	-0.878388
H	-2.510485	-2.542813	2.096851
H	-2.687969	-4.097983	1.284298
H	-4.095774	-3.081206	1.569847
H	-3.054427	-0.380632	-2.167289
H	-4.202498	1.403121	-3.025796
H	-3.992815	2.879815	-2.080228
H	-5.490187	1.981263	-1.965832
H	-3.565179	1.182636	1.242688
H	-5.182708	1.578763	0.677304
H	-3.882968	2.725997	0.453887
H	2.421469	-3.618418	-0.185760
H	1.925580	-2.788234	1.288862
H	1.807471	-0.127957	1.054107
H	4.150061	-2.673896	-1.471112
H	5.535403	-0.735755	-2.124483
H	5.012717	1.520073	-1.259694
H	0.960986	1.665367	-1.118839
H	2.468387	3.424860	2.491272
H	-1.290024	2.472782	-0.571902
H	0.204812	4.262290	3.019295
H	-1.689584	3.775100	1.499865

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	1.333322
O1	C14	1.435901
O2	C10	1.209006
O3	C21	1.370169
O3	C18	1.365810
C4	C5	1.499227
C4	C8	1.509100
C4	C6	1.519169
C4	C7	1.510233
C5	H27	1.084967
C5	C6	1.517199
C5	C9	1.477009
C6	H28	1.084646
C6	C10	1.475418
C7	H30	1.089383
C7	H31	1.092121
C7	H29	1.091829
C8	H33	1.092217
C8	H34	1.092028
C8	H32	1.087422
C9	H35	1.086425
C9	C11	1.337437
C11	C12	1.499512
C11	C13	1.498603
C12	H37	1.093467
C12	H38	1.093619
C12	H36	1.090122
C13	H41	1.092662
C13	H40	1.093857
C13	H39	1.088436
C14	C15	1.502086
C14	H43	1.090223
C14	H42	1.089396
C15	C16	1.392100
C15	C17	1.389844
C16	H44	1.082683
C16	C18	1.386980
C17	H45	1.083021
C17	C19	1.388770
C18	C20	1.389253
C19	H46	1.082270
C19	C20	1.385264
C20	H47	1.082836
C21	C23	1.386815
C21	C22	1.390515
C22	C24	1.386732
C22	H48	1.082939
C23	H49	1.082863
C23	C25	1.388263
C24	C26	1.389031
C24	H50	1.082709
C25	C26	1.387425
C25	H51	1.082414
C26	H52	1.082131

Solvation input


CPCM Dielectric	-0.02402086Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86911802	Eh
Nuclear Repulsion	2310.51983803	Eh
Electronic Energy	-3428.38895606	Eh
One Electron Energy	-6110.72998909	Eh
Two Electron Energy	2682.34103303	Eh
Potential Energy	-2230.66502910	Eh
Kinetic Energy	1112.79591108	Eh
Virial Ratio	2.00455897
Dispersion correction	-0.026701726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.69214	30.01495	-0.67719
y	-3.39016	2.96870	-0.42146
z	-4.19536	3.28369	-0.91168
μ [Debye]			3.07900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86911802	Eh
Final Single Point Energy	-1117.89581975
CPCM Dielectric	-0.02402086	Eh
Nuclear Repulsion	2310.51983803	Eh
Dispersion correction	-0.026701726	Eh

Report data

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