Phenothrin_RS_CONF22_octanol

Title:	Phenothrin_RS_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417003
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_CONF22_octanol
O	-2.024453	1.231279	-0.671967
O	-1.786362	1.775316	1.474340
O	3.009991	0.940030	-0.331510
C	-3.386128	-1.335418	0.238323
C	-1.932041	-1.693650	0.214427
C	-2.401891	-0.440666	0.966790
C	-4.273144	-2.155057	1.146895
C	-4.102935	-0.900348	-1.016827
C	-1.105467	-1.649241	-1.005768
C	-2.046342	0.950246	0.628617
C	-0.173233	-2.543894	-1.356300
C	0.591541	-2.376566	-2.634993
C	0.184732	-3.774011	-0.578987
C	-1.588415	2.527218	-1.071039
C	-0.127603	2.765026	-0.799904
C	0.771002	1.709160	-0.728018
C	0.332235	4.068861	-0.640988
C	2.104082	1.960742	-0.434446
C	1.676392	4.309152	-0.402436
C	2.571124	3.255838	-0.278468
C	2.748203	-0.137719	0.466053
C	3.470216	-1.292772	0.187182
C	1.856384	-0.106716	1.533004
C	3.299838	-2.417027	0.979827
C	1.688188	-1.246261	2.308393
C	2.404821	-2.403577	2.041483
H	-1.660813	-2.482042	0.907728
H	-2.405347	-0.563613	2.043739
H	-4.612387	-3.059290	0.637102
H	-5.158940	-1.589342	1.444078
H	-3.755636	-2.462479	2.056740
H	-4.910355	-0.204964	-0.779161
H	-4.556353	-1.774773	-1.488114
H	-3.468667	-0.430259	-1.762160
H	-1.281345	-0.832779	-1.694731
H	0.497996	-3.260486	-3.272030
H	1.659719	-2.252705	-2.434544
H	0.256748	-1.511761	-3.208240
H	-0.224521	-4.662861	-1.068292
H	-0.176597	-3.771497	0.447490
H	1.267097	-3.912088	-0.548536
H	-2.196084	3.302551	-0.599134
H	-1.788535	2.563377	-2.142572
H	0.441340	0.686548	-0.872958
H	-0.363666	4.897475	-0.693907
H	2.029056	5.325164	-0.281661
H	3.615741	3.435799	-0.058220
H	4.164266	-1.305247	-0.644249
H	1.291798	0.785259	1.771770
H	3.866767	-3.312043	0.757590
H	0.991072	-1.217413	3.136176
H	2.268220	-3.285261	2.653558

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	1.330781
O1	C14	1.424375
O2	C10	1.209784
O3	C18	1.368620
O3	C21	1.366083
C4	C7	1.511327
C4	C5	1.497755
C4	C8	1.509470
C4	C6	1.516564
C5	C9	1.474474
C5	H27	1.084340
C5	C6	1.535180
C6	H28	1.083950
C6	C10	1.474928
C7	H31	1.090936
C7	H30	1.092239
C7	H29	1.092068
C8	H33	1.091933
C8	H32	1.091774
C8	H34	1.085726
C9	H35	1.082688
C9	C11	1.338782
C11	C13	1.498513
C11	C12	1.499311
C12	H38	1.090223
C12	H36	1.093564
C12	H37	1.093858
C13	H41	1.091562
C13	H39	1.094057
C13	H40	1.088219
C14	C15	1.504672
C14	H43	1.090660
C14	H42	1.092290
C15	C16	1.388348
C15	C17	1.391650
C16	H44	1.084168
C16	C18	1.388013
C17	C19	1.386147
C17	H45	1.083365
C18	C20	1.385544
C19	H46	1.082238
C19	C20	1.387582
C20	H47	1.082645
C21	C23	1.390930
C21	C22	1.390403
C22	C24	1.386097
C22	H48	1.083115
C23	H49	1.082306
C23	C25	1.388553
C24	C26	1.388650
C24	H50	1.082521
C25	H51	1.082602
C25	C26	1.387150
C26	H52	1.081971

Solvation input


CPCM Dielectric	-0.02642890Eh
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	-1117.86411822	Eh
Nuclear Repulsion	2408.85701110	Eh
Electronic Energy	-3526.72112932	Eh
One Electron Energy	-6307.47034502	Eh
Two Electron Energy	2780.74921569	Eh
Potential Energy	-2230.66732087	Eh
Kinetic Energy	1112.80320264	Eh
Virial Ratio	2.00454790
Dispersion correction	-0.031002293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59601	12.86347	-0.73253
y	-20.02764	19.13136	-0.89628
z	-5.26018	4.43539	-0.82479
μ [Debye]			3.61275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86411822	Eh
Final Single Point Energy	-1117.89512051
CPCM Dielectric	-0.0264289	Eh
Nuclear Repulsion	2408.8570111	Eh
Dispersion correction	-0.031002293	Eh

Report data

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