Phenothrin_RR_CONF154_octanol

Title:	Phenothrin_RR_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410647
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_CONF154_octanol
O	0.193257	-2.619125	0.429525
O	-0.571168	-0.708855	1.297140
O	3.150820	2.368920	-0.382120
C	-3.400455	-2.000753	1.029693
C	-3.108663	-1.285511	-0.242546
C	-2.090977	-2.279474	0.313548
C	-4.384128	-3.146646	1.015334
C	-3.432027	-1.218578	2.320540
C	-3.803922	-1.580261	-1.521058
C	-0.783226	-1.765694	0.749938
C	-3.288697	-1.358723	-2.734036
C	-4.060750	-1.667644	-3.980077
C	-1.916221	-0.801541	-2.956147
C	1.541424	-2.174463	0.612866
C	1.887019	-1.076190	-0.354333
C	2.372485	0.136867	0.114099
C	1.698751	-1.265100	-1.721152
C	2.645943	1.164085	-0.780781
C	1.985608	-0.236998	-2.605381
C	2.450764	0.985267	-2.142186
C	2.749017	2.949333	0.788788
C	1.440755	2.878995	1.254239
C	3.705782	3.680500	1.479674
C	1.104338	3.539132	2.427600
C	3.350427	4.346936	2.643153
C	2.051495	4.274701	3.126927
H	-2.802061	-0.250491	-0.111571
H	-2.046946	-3.232020	-0.201830
H	-5.409240	-2.776443	1.086585
H	-4.212885	-3.805301	1.869035
H	-4.312020	-3.755466	0.113924
H	-2.824032	-0.317564	2.292994
H	-3.093763	-1.828392	3.160621
H	-4.458530	-0.911910	2.532541
H	-4.807978	-1.990034	-1.454958
H	-4.186168	-0.774573	-4.598037
H	-5.051075	-2.068511	-3.763820
H	-3.530112	-2.397048	-4.598261
H	-1.961624	0.119522	-3.543470
H	-1.306613	-1.501782	-3.533867
H	-1.384283	-0.579158	-2.032797
H	2.147349	-3.061706	0.428848
H	1.713148	-1.862617	1.645048
H	2.521411	0.275576	1.178185
H	1.325644	-2.209417	-2.097901
H	1.837676	-0.380942	-3.667917
H	2.663281	1.793392	-2.830645
H	0.685380	2.317246	0.719184
H	4.720258	3.730142	1.104403
H	0.086518	3.480169	2.791038
H	4.099089	4.918325	3.176587
H	1.779036	4.788891	4.039156

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	1.431395
O1	C10	1.335862
O2	C10	1.208845
O3	C18	1.365818
O3	C21	1.367242
C4	C6	1.518315
C4	C7	1.510261
C4	C5	1.488390
C4	C8	1.509662
C5	C9	1.484876
C5	H27	1.087394
C5	C6	1.527379
C6	C10	1.471264
C6	H28	1.083927
C7	H29	1.092237
C7	H30	1.091767
C7	H31	1.090138
C8	H32	1.087310
C8	H34	1.092107
C8	H33	1.091802
C9	C11	1.336358
C9	H35	1.086467
C11	C13	1.497824
C11	C12	1.498037
C12	H38	1.093507
C12	H37	1.090048
C12	H36	1.093243
C13	H41	1.088571
C13	H40	1.093490
C13	H39	1.093328
C14	H43	1.091850
C14	H42	1.090049
C14	C15	1.503700
C15	C16	1.388025
C15	C17	1.392597
C16	C18	1.389520
C16	H44	1.083374
C17	H45	1.082997
C17	C19	1.386053
C18	C20	1.386901
C19	C20	1.387390
C19	H46	1.082398
C20	H47	1.082684
C21	C23	1.388282
C21	C22	1.390375
C22	H48	1.082791
C22	C24	1.387708
C23	C25	1.387118
C23	H49	1.082799
C24	H50	1.082368
C24	C26	1.388246
C25	C26	1.387977
C25	H51	1.082373
C26	H52	1.082029

Solvation input


CPCM Dielectric	-0.02370057Eh
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	-1117.86792446	Eh
Nuclear Repulsion	2274.99907948	Eh
Electronic Energy	-3392.86700394	Eh
One Electron Energy	-6039.92301710	Eh
Two Electron Energy	2647.05601316	Eh
Potential Energy	-2230.67503454	Eh
Kinetic Energy	1112.80711008	Eh
Virial Ratio	2.00454779
Dispersion correction	-0.025976445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11075	25.60305	-0.50770
y	-11.35935	10.40192	-0.95743
z	-5.97251	5.54599	-0.42652
μ [Debye]			2.96025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86792446	Eh
Final Single Point Energy	-1117.8939009
CPCM Dielectric	-0.02370057	Eh
Nuclear Repulsion	2274.99907948	Eh
Dispersion correction	-0.025976445	Eh

Report data

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