Phenothrin_RR_CONF832_octanol

Title:	Phenothrin_RR_CONF832_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417293
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_CONF832_octanol
O	-0.964291	-1.424807	-1.328404
O	-2.166539	0.079357	-0.192041
O	3.598253	2.490761	-0.884489
C	-3.078149	-2.465377	1.416447
C	-4.131365	-2.110241	0.424923
C	-2.695656	-2.254256	-0.042659
C	-2.980526	-3.891812	1.901346
C	-2.681780	-1.456575	2.466473
C	-5.155144	-3.091068	-0.022934
C	-1.948637	-1.069137	-0.495310
C	-5.617235	-3.211505	-1.270258
C	-6.660135	-4.229045	-1.619585
C	-5.145918	-2.366717	-2.413803
C	-0.118613	-0.408005	-1.844981
C	0.989721	-0.024532	-0.900724
C	1.765423	1.081561	-1.231927
C	1.294028	-0.754172	0.242561
C	2.846622	1.441145	-0.442010
C	2.370583	-0.374098	1.033860
C	3.160806	0.714444	0.701369
C	4.251025	3.305217	0.000900
C	3.612271	3.841393	1.112370
C	5.566703	3.636254	-0.289730
C	4.308861	4.711164	1.938431
C	6.247640	4.517143	0.538960
C	5.625142	5.054100	1.657070
H	-4.468571	-1.077420	0.480214
H	-2.462658	-3.162404	-0.587228
H	-3.221030	-4.618058	1.124679
H	-3.661789	-4.062259	2.737559
H	-1.969916	-4.108483	2.253106
H	-1.623635	-1.546684	2.721662
H	-3.253788	-1.636738	3.379211
H	-2.868280	-0.427874	2.166742
H	-5.566865	-3.742990	0.743286
H	-7.560106	-3.751038	-2.015748
H	-6.951282	-4.833727	-0.760502
H	-6.302022	-4.904827	-2.401043
H	-5.992655	-1.877808	-2.902873
H	-4.665048	-2.982692	-3.179011
H	-4.442571	-1.590410	-2.118010
H	-0.695314	0.471399	-2.139400
H	0.308298	-0.832241	-2.754819
H	1.536973	1.664906	-2.117602
H	0.712356	-1.621962	0.525002
H	2.607733	-0.946523	1.921565
H	4.007492	0.980402	1.321202
H	2.581922	3.589729	1.332019
H	6.049566	3.211881	-1.161366
H	3.812693	5.129150	2.804857
H	7.272783	4.778108	0.308798
H	6.159856	5.737645	2.303413

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	1.419827
O1	C10	1.337716
O2	C10	1.207680
O3	C21	1.368709
O3	C18	1.364709
C4	C5	1.489465
C4	C8	1.509087
C4	C6	1.523110
C4	C7	1.509760
C5	H27	1.087881
C5	C6	1.516784
C5	C9	1.486849
C6	C10	1.472222
C6	H28	1.084240
C7	H29	1.090178
C7	H31	1.091794
C7	H30	1.091982
C8	H34	1.087588
C8	H32	1.092205
C8	H33	1.092128
C9	H35	1.087019
C9	C11	1.335609
C11	C12	1.498352
C11	C13	1.497832
C12	H38	1.093436
C12	H36	1.093336
C12	H37	1.090152
C13	H39	1.093245
C13	H41	1.088505
C13	H40	1.093711
C14	C15	1.505682
C14	H42	1.092071
C14	H43	1.090887
C15	C17	1.389992
C15	C16	1.390989
C16	H44	1.084851
C16	C18	1.386456
C17	C19	1.389094
C17	H45	1.082208
C18	C20	1.390727
C19	H46	1.082557
C19	C20	1.385614
C20	H47	1.082499
C21	C22	1.389553
C21	C23	1.387465
C22	C24	1.387125
C22	H48	1.083143
C23	H49	1.083051
C23	C25	1.387937
C24	C26	1.389016
C24	H50	1.082400
C25	H51	1.082587
C25	C26	1.387803
C26	H52	1.082087

Solvation input


CPCM Dielectric	-0.02492772Eh
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	-1117.86933135	Eh
Nuclear Repulsion	2154.58122406	Eh
Electronic Energy	-3272.45055541	Eh
One Electron Energy	-5798.70754422	Eh
Two Electron Energy	2526.25698881	Eh
Potential Energy	-2230.65848479	Eh
Kinetic Energy	1112.78915344	Eh
Virial Ratio	2.00456527
Dispersion correction	-0.023745120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.64947	28.73964	0.09017
y	-20.99305	19.99500	-0.99805
z	3.71057	-3.60896	0.10161
μ [Debye]			2.56023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86933135	Eh
Final Single Point Energy	-1117.89307647
CPCM Dielectric	-0.02492772	Eh
Nuclear Repulsion	2154.58122406	Eh
Dispersion correction	-0.023745120	Eh

Report data

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