Phenothrin_RR_CONF23_octanol

Title:	Phenothrin_RR_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461753
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_CONF23_octanol
O	0.692136	-2.271789	-1.326475
O	0.186057	-2.487090	0.837695
O	3.054969	2.096005	-0.133565
C	-2.760684	-2.417379	-0.274509
C	-2.401262	-1.070296	0.275264
C	-1.475492	-1.738691	-0.718940
C	-3.842942	-2.515510	-1.321478
C	-2.723417	-3.609582	0.649102
C	-3.099690	0.170179	-0.132316
C	-0.145589	-2.204279	-0.288478
C	-3.853395	0.942180	0.655824
C	-4.476535	2.199496	0.129932
C	-4.139063	0.652215	2.096804
C	2.047661	-2.624645	-1.057756
C	2.783467	-1.552909	-0.302494
C	2.548279	-0.210972	-0.577674
C	3.730654	-1.903998	0.652625
C	3.242085	0.765371	0.123800
C	4.440591	-0.918878	1.322677
C	4.193279	0.422600	1.073161
C	1.789184	2.605671	-0.217081
C	1.602069	3.676489	-1.081463
C	0.736468	2.131255	0.557721
C	0.353726	4.275170	-1.169382
C	-0.507721	2.737077	0.453377
C	-0.708787	3.806580	-0.408410
H	-2.043952	-1.093773	1.300323
H	-1.502351	-1.340896	-1.727901
H	-4.827988	-2.539596	-0.850237
H	-3.732763	-3.433154	-1.902887
H	-3.832116	-1.679760	-2.020616
H	-3.715739	-3.769920	1.075931
H	-2.030450	-3.490239	1.478840
H	-2.450061	-4.518728	0.109021
H	-2.969966	0.477061	-1.166456
H	-4.166570	3.067733	0.718323
H	-5.567295	2.158454	0.198302
H	-4.212518	2.386421	-0.911095
H	-5.215914	0.555332	2.260135
H	-3.807366	1.477032	2.733273
H	-3.670106	-0.260216	2.460643
H	2.491845	-2.769180	-2.043410
H	2.104151	-3.578803	-0.529442
H	1.823041	0.078159	-1.329446
H	3.910139	-2.948366	0.876850
H	5.177456	-1.195296	2.065533
H	4.729812	1.195439	1.608926
H	2.430912	4.039624	-1.676492
H	0.873822	1.303602	1.242289
H	0.213582	5.110298	-1.843692
H	-1.324296	2.367138	1.059424
H	-1.682343	4.273118	-0.482531

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	1.335582
O1	C14	1.426242
O2	C10	1.207575
O3	C18	1.368151
O3	C21	1.367094
C4	C5	1.498688
C4	C8	1.508574
C4	C6	1.519821
C4	C7	1.508992
C5	H27	1.085803
C5	C6	1.514016
C5	C9	1.480777
C6	H28	1.084880
C6	C10	1.473334
C7	H30	1.091900
C7	H31	1.089674
C7	H29	1.092229
C8	H32	1.092060
C8	H34	1.092226
C8	H33	1.087617
C9	C11	1.336122
C9	H35	1.086485
C11	C13	1.497367
C11	C12	1.498569
C12	H38	1.090130
C12	H37	1.093671
C12	H36	1.093672
C13	H41	1.088499
C13	H40	1.093361
C13	H39	1.093468
C14	H42	1.090735
C14	H43	1.092119
C14	C15	1.503479
C15	C16	1.389904
C15	C17	1.390208
C16	H44	1.083849
C16	C18	1.388048
C17	H45	1.083142
C17	C19	1.386882
C18	C20	1.386920
C19	H46	1.082225
C19	C20	1.386717
C20	H47	1.082678
C21	C22	1.388819
C21	C23	1.390539
C22	C24	1.387267
C22	H48	1.083008
C23	H49	1.082825
C23	C25	1.387773
C24	C26	1.388376
C24	H50	1.082485
C25	C26	1.388143
C25	H51	1.082101
C26	H52	1.082110

Solvation input


CPCM Dielectric	-0.02531427Eh
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	-1117.86980562	Eh
Nuclear Repulsion	2320.15408408	Eh
Electronic Energy	-3438.02388970	Eh
One Electron Energy	-6130.05490484	Eh
Two Electron Energy	2692.03101514	Eh
Potential Energy	-2230.68291757	Eh
Kinetic Energy	1112.81311195	Eh
Virial Ratio	2.00454406
Dispersion correction	-0.027203331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.73368	29.84610	-0.88758
y	-3.68121	3.51291	-0.16829
z	2.66275	-3.29464	-0.63189
μ [Debye]			2.80221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86980562	Eh
Final Single Point Energy	-1117.89700895
CPCM Dielectric	-0.02531427	Eh
Nuclear Repulsion	2320.15408408	Eh
Dispersion correction	-0.027203331	Eh

Report data

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