Phenothrin_RR_CONF267_octanol

Title:	Phenothrin_RR_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461763
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_CONF267_octanol
O	0.101969	-2.407192	1.335115
O	-0.364732	-2.652874	-0.834676
O	1.750145	2.157485	0.207122
C	-2.687163	-0.689586	0.161682
C	-3.215228	-2.018530	-0.299998
C	-2.084602	-1.982443	0.693015
C	-3.502416	0.112613	1.145368
C	-1.924675	0.168288	-0.817930
C	-4.542088	-2.524298	0.125511
C	-0.725378	-2.388875	0.286514
C	-5.627976	-2.598799	-0.649422
C	-6.921181	-3.141955	-0.121510
C	-5.667620	-2.157965	-2.080437
C	1.488365	-2.610628	1.067639
C	2.097592	-1.447978	0.332734
C	1.696137	-0.147780	0.619653
C	3.085544	-1.664286	-0.619512
C	2.256925	0.917998	-0.066825
C	3.654295	-0.587853	-1.285722
C	3.239619	0.709070	-1.027575
C	2.572612	3.249687	0.239052
C	2.069362	4.433847	-0.281031
C	3.835452	3.209457	0.818297
C	2.838705	5.586998	-0.221376
C	4.597963	4.367537	0.859364
C	4.107250	5.558582	0.341240
H	-2.914800	-2.285952	-1.308526
H	-2.327405	-2.201856	1.727887
H	-4.274459	0.683711	0.624786
H	-2.870589	0.824710	1.679940
H	-3.999051	-0.510232	1.888812
H	-1.204962	0.810972	-0.305687
H	-2.619313	0.820549	-1.351581
H	-1.384605	-0.408141	-1.566902
H	-4.627343	-2.856766	1.156452
H	-7.255132	-4.003098	-0.706734
H	-7.717483	-2.395723	-0.190239
H	-6.843156	-3.454716	0.919942
H	-5.919233	-2.993477	-2.738995
H	-4.731207	-1.726949	-2.430159
H	-6.449015	-1.407493	-2.226216
H	1.648977	-3.542035	0.520598
H	1.944602	-2.725060	2.051644
H	0.936771	0.050131	1.366918
H	3.402539	-2.673485	-0.852060
H	4.416422	-0.760009	-2.034657
H	3.670285	1.537474	-1.575475
H	1.081014	4.450270	-0.723408
H	4.223827	2.289677	1.237454
H	2.443521	6.510024	-0.625499
H	5.582604	4.335617	1.307728
H	4.707894	6.457642	0.379330

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	1.426542
O1	C10	1.335815
O2	C10	1.206991
O3	C21	1.367617
O3	C18	1.366821
C4	C5	1.502695
C4	C7	1.508575
C4	C6	1.522128
C4	C8	1.508965
C5	C6	1.505222
C5	H27	1.085772
C5	C9	1.482369
C6	H28	1.085383
C6	C10	1.475778
C7	H30	1.091813
C7	H29	1.092341
C7	H31	1.089629
C8	H32	1.092439
C8	H34	1.088533
C8	H33	1.092131
C9	H35	1.086574
C9	C11	1.336123
C11	C13	1.497902
C11	C12	1.498696
C12	H37	1.093473
C12	H38	1.090197
C12	H36	1.093425
C13	H39	1.093201
C13	H41	1.093178
C13	H40	1.088554
C14	C15	1.504326
C14	H42	1.092048
C14	H43	1.090648
C15	C16	1.390685
C15	C17	1.389104
C16	H44	1.083610
C16	C18	1.386224
C17	H45	1.083073
C17	C19	1.387812
C18	C20	1.390100
C19	H46	1.082303
C19	C20	1.385859
C20	H47	1.082553
C21	C22	1.387797
C21	C23	1.389931
C22	H48	1.082958
C22	C24	1.387517
C23	C25	1.387177
C23	H49	1.082831
C24	C26	1.388002
C24	H50	1.082341
C25	C26	1.388467
C25	H51	1.082390
C26	H52	1.081912

Solvation input


CPCM Dielectric	-0.02591535Eh
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	-1117.86974704	Eh
Nuclear Repulsion	2214.01747254	Eh
Electronic Energy	-3331.88721959	Eh
One Electron Energy	-5917.90298053	Eh
Two Electron Energy	2586.01576094	Eh
Potential Energy	-2230.67738617	Eh
Kinetic Energy	1112.80763912	Eh
Virial Ratio	2.00454895
Dispersion correction	-0.024746980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.14798	29.31154	0.16356
y	-4.94126	5.40138	0.46012
z	-3.40054	3.99409	0.59355
μ [Debye]			1.95365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86974704	Eh
Final Single Point Energy	-1117.89449402
CPCM Dielectric	-0.02591535	Eh
Nuclear Repulsion	2214.01747254	Eh
Dispersion correction	-0.024746980	Eh

Report data

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