Phenothrin_RR_CONF281_octanol

Title:	Phenothrin_RR_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410594
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_CONF281_octanol
O	0.146436	-2.304616	1.313560
O	-0.386482	-2.622402	-0.831577
O	1.738469	2.306555	0.145059
C	-2.754006	-0.737164	0.177767
C	-3.247549	-2.106903	-0.193926
C	-2.073065	-1.975051	0.741623
C	-3.544746	0.087790	1.162892
C	-2.074759	0.096793	-0.880566
C	-4.525563	-2.649070	0.319669
C	-0.716221	-2.342643	0.295413
C	-5.594871	-2.970369	-0.415183
C	-6.830673	-3.526727	0.225283
C	-5.679014	-2.814396	-1.902785
C	1.529975	-2.469732	1.004620
C	2.075477	-1.305941	0.223607
C	1.699131	-0.006312	0.549368
C	2.979003	-1.518085	-0.809451
C	2.207191	1.061625	-0.172983
C	3.495364	-0.438753	-1.513684
C	3.108492	0.856749	-1.211461
C	2.599259	3.368502	0.194199
C	3.873255	3.264923	0.740697
C	2.127853	4.586629	-0.274951
C	4.677103	4.394067	0.802254
C	2.939274	5.709468	-0.196473
C	4.218100	5.618456	0.335342
H	-2.981561	-2.411972	-1.200946
H	-2.263434	-2.151874	1.795264
H	-3.978064	-0.510062	1.964180
H	-4.362207	0.607152	0.657789
H	-2.908621	0.845675	1.624732
H	-2.817731	0.710313	-1.394819
H	-1.567880	-0.497289	-1.638795
H	-1.341431	0.775790	-0.439058
H	-4.588445	-2.794296	1.394602
H	-7.695265	-2.884568	0.036373
H	-6.723470	-3.636454	1.304493
H	-7.080194	-4.507414	-0.189035
H	-5.847313	-3.780310	-2.386061
H	-4.792193	-2.369405	-2.349389
H	-6.531678	-2.186084	-2.172372
H	1.703860	-3.408987	0.475458
H	2.019935	-2.544161	1.976165
H	1.003604	0.187556	1.357578
H	3.272295	-2.526747	-1.073298
H	4.192498	-0.608526	-2.323948
H	3.497431	1.689144	-1.784267
H	4.239664	2.319332	1.120438
H	1.131974	4.653325	-0.694887
H	5.669452	4.312861	1.226903
H	2.568498	6.658327	-0.562068
H	4.850919	6.494425	0.389310

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	1.427196
O1	C10	1.335008
O2	C10	1.207104
O3	C21	1.367884
O3	C18	1.367736
C4	C8	1.508950
C4	C5	1.502639
C4	C6	1.521177
C4	C7	1.508738
C5	C6	1.507332
C5	H27	1.085314
C5	C9	1.480218
C6	H28	1.085203
C6	C10	1.474874
C7	H30	1.092295
C7	H31	1.091944
C7	H29	1.089612
C8	H34	1.092582
C8	H33	1.088472
C8	H32	1.092186
C9	H35	1.086520
C9	C11	1.336660
C11	C13	1.498121
C11	C12	1.498979
C12	H38	1.093466
C12	H36	1.093423
C12	H37	1.090058
C13	H41	1.092927
C13	H40	1.088083
C13	H39	1.093101
C14	C15	1.503982
C14	H43	1.090642
C14	H42	1.091993
C15	C16	1.391687
C15	C17	1.388731
C16	H44	1.083765
C16	C18	1.385787
C17	H45	1.083067
C17	C19	1.388355
C18	C20	1.390235
C19	H46	1.082288
C19	C20	1.385400
C20	H47	1.082710
C21	C23	1.387861
C21	C22	1.390128
C22	C24	1.387417
C22	H48	1.082867
C23	H49	1.082853
C23	C25	1.387563
C24	C26	1.388459
C24	H50	1.082441
C25	C26	1.387986
C25	H51	1.082344
C26	H52	1.081986

Solvation input


CPCM Dielectric	-0.02606651Eh
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	-1117.87012283	Eh
Nuclear Repulsion	2205.58929909	Eh
Electronic Energy	-3323.45942192	Eh
One Electron Energy	-5901.05312786	Eh
Two Electron Energy	2577.59370595	Eh
Potential Energy	-2230.67682403	Eh
Kinetic Energy	1112.80670120	Eh
Virial Ratio	2.00455014
Dispersion correction	-0.024348853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.24945	29.44261	0.19316
y	-7.18436	7.57504	0.39068
z	-2.52574	3.10659	0.58086
μ [Debye]			1.84580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87012283	Eh
Final Single Point Energy	-1117.89447169
CPCM Dielectric	-0.02606651	Eh
Nuclear Repulsion	2205.58929909	Eh
Dispersion correction	-0.024348853	Eh

Report data

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