Phenothrin_RR_CONF81_octanol

Title:	Phenothrin_RR_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461883
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_CONF81_octanol
O	0.704362	-2.259302	-1.127867
O	-0.022983	-2.548049	0.967763
O	2.687163	2.008867	0.780066
C	-2.845768	-2.362814	-0.411680
C	-2.501702	-1.038873	0.199280
C	-1.506493	-1.721315	-0.725877
C	-3.824358	-2.423158	-1.559791
C	-2.930807	-3.569009	0.491333
C	-3.132442	0.227909	-0.217326
C	-0.234186	-2.221224	-0.175090
C	-3.534069	1.195616	0.612646
C	-4.175870	2.444004	0.089590
C	-3.367390	1.125636	2.106840
C	2.022428	-2.649055	-0.773065
C	2.859747	-1.506169	-0.260085
C	2.327532	-0.249923	-0.002339
C	4.216746	-1.735988	-0.049567
C	3.154411	0.766942	0.464157
C	5.028394	-0.715302	0.417919
C	4.506990	0.543623	0.675126
C	1.526216	2.477711	0.222668
C	1.360805	2.542797	-1.155217
C	0.541385	2.944239	1.079662
C	0.188774	3.074560	-1.671759
C	-0.620828	3.486788	0.549007
C	-0.805076	3.547247	-0.824805
H	-2.229645	-1.097441	1.248096
H	-1.425822	-1.306831	-1.724679
H	-4.851647	-2.392785	-1.190429
H	-3.700766	-3.355656	-2.114262
H	-3.703557	-1.606239	-2.270182
H	-3.963738	-3.705279	0.818433
H	-2.317428	-3.482076	1.385126
H	-2.632992	-4.477834	-0.035999
H	-3.275855	0.375171	-1.283500
H	-3.648366	3.336897	0.435726
H	-5.202221	2.536694	0.456508
H	-4.206454	2.469577	-0.999830
H	-3.634163	0.151736	2.517075
H	-3.989449	1.867949	2.606724
H	-2.335052	1.326114	2.403576
H	2.461603	-3.041245	-1.690994
H	2.008541	-3.465793	-0.047575
H	1.277606	-0.046475	-0.163962
H	4.638407	-2.712630	-0.255620
H	6.083558	-0.895927	0.577183
H	5.139541	1.344339	1.036837
H	2.137455	2.184848	-1.819631
H	0.686894	2.889706	2.151245
H	0.056781	3.125112	-2.744767
H	-1.387498	3.856992	1.217171
H	-1.714591	3.966051	-1.234612

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	1.337949
O1	C14	1.419539
O2	C10	1.207284
O3	C21	1.370513
O3	C18	1.364000
C4	C5	1.498157
C4	C8	1.509162
C4	C6	1.517860
C4	C7	1.509781
C5	H27	1.085108
C5	C6	1.520554
C5	C9	1.475171
C6	H28	1.084394
C6	C10	1.473784
C7	H30	1.091909
C7	H29	1.092096
C7	H31	1.089314
C8	H32	1.092021
C8	H34	1.092124
C8	H33	1.087500
C9	H35	1.085809
C9	C11	1.336643
C11	C13	1.505090
C11	C12	1.497988
C12	H37	1.093900
C12	H38	1.090149
C12	H36	1.093311
C13	H39	1.089927
C13	H41	1.092687
C13	H40	1.089894
C14	H42	1.090542
C14	C15	1.506798
C14	H43	1.092515
C15	C17	1.392329
C15	C16	1.388467
C16	H44	1.081600
C16	C18	1.391173
C17	C19	1.385321
C17	H45	1.083552
C18	C20	1.387029
C19	H46	1.082295
C19	C20	1.386690
C20	H47	1.082636
C21	C22	1.389303
C21	C23	1.386355
C22	C24	1.386811
C22	H48	1.082940
C23	C25	1.388054
C23	H49	1.082791
C24	C26	1.388705
C24	H50	1.082277
C25	C26	1.387430
C25	H51	1.082256
C26	H52	1.081922

Solvation input


CPCM Dielectric	-0.02672087Eh
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	-1117.86884678	Eh
Nuclear Repulsion	2333.32589836	Eh
Electronic Energy	-3451.19474514	Eh
One Electron Energy	-6156.39019034	Eh
Two Electron Energy	2705.19544520	Eh
Potential Energy	-2230.67329451	Eh
Kinetic Energy	1112.80444774	Eh
Virial Ratio	2.00455102
Dispersion correction	-0.027372020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.04754	27.35068	-0.69686
y	-2.29410	2.33108	0.03697
z	-0.54022	-0.59545	-1.13567
μ [Debye]			3.38806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86884678	Eh
Final Single Point Energy	-1117.8962188
CPCM Dielectric	-0.02672087	Eh
Nuclear Repulsion	2333.32589836	Eh
Dispersion correction	-0.027372020	Eh

Report data

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