Phenothrin_RR_CONF71_octanol

Title:	Phenothrin_RR_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410495
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_CONF71_octanol
O	0.329593	-2.266311	-0.208043
O	-0.617415	-3.482411	-1.822947
O	2.661314	2.161585	-0.130965
C	-2.587303	-2.171228	0.904080
C	-2.106923	-0.861163	0.377053
C	-1.999752	-2.095431	-0.497654
C	-4.071828	-2.440105	0.958852
C	-1.824316	-2.836767	2.022970
C	-3.030394	0.242548	0.003817
C	-0.713550	-2.691965	-0.912273
C	-2.816830	1.107180	-0.991666
C	-3.770414	2.224951	-1.281647
C	-1.615052	1.052990	-1.881216
C	1.648719	-2.623247	-0.615206
C	2.571456	-1.502399	-0.230843
C	2.157329	-0.180741	-0.354330
C	3.863112	-1.779504	0.202380
C	3.022473	0.848082	-0.010931
C	4.731055	-0.740479	0.506299
C	4.314462	0.578880	0.416618
C	1.423107	2.582001	0.267967
C	0.880832	3.661587	-0.416315
C	0.741893	2.011043	1.337876
C	-0.352254	4.168172	-0.030130
C	-0.495888	2.520430	1.703199
C	-1.050445	3.597503	1.025114
H	-1.159986	-0.531354	0.798611
H	-2.738356	-2.180104	-1.287481
H	-4.268643	-3.513696	0.933112
H	-4.610517	-1.988020	0.125692
H	-4.501739	-2.050068	1.884077
H	-2.254929	-2.547198	2.983990
H	-0.771144	-2.563576	2.047908
H	-1.889293	-3.924497	1.951321
H	-3.918538	0.368468	0.617219
H	-3.261662	3.192442	-1.248749
H	-4.600486	2.256362	-0.575679
H	-4.187475	2.132824	-2.288261
H	-1.001642	1.947579	-1.746456
H	-1.910413	1.039582	-2.933696
H	-0.983440	0.185808	-1.700233
H	1.683772	-2.785642	-1.695042
H	1.944472	-3.556555	-0.130977
H	1.162127	0.050793	-0.713396
H	4.192506	-2.806301	0.303683
H	5.737254	-0.959088	0.839254
H	4.981954	1.390777	0.675962
H	1.421100	4.100128	-1.246158
H	1.162352	1.180552	1.890198
H	-0.771027	5.009189	-0.567900
H	-1.026528	2.068994	2.531775
H	-2.015942	3.988573	1.317811

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	1.328634
O1	C14	1.425931
O2	C10	1.209700
O3	C21	1.367133
O3	C18	1.367528
C4	C7	1.509672
C4	C8	1.508975
C4	C6	1.521782
C4	C5	1.491574
C5	C9	1.486702
C5	C6	1.516580
C5	H27	1.087738
C6	H28	1.084681
C6	C10	1.477186
C7	H31	1.092242
C7	H29	1.091786
C7	H30	1.090285
C8	H33	1.088314
C8	H32	1.092171
C8	H34	1.092022
C9	C11	1.335734
C9	H35	1.086700
C11	C12	1.497606
C11	C13	1.496164
C12	H36	1.093595
C12	H38	1.093480
C12	H37	1.090136
C13	H40	1.093221
C13	H39	1.093033
C13	H41	1.087977
C14	H42	1.092541
C14	C15	1.501825
C14	H43	1.092251
C15	C16	1.390514
C15	C17	1.390268
C16	H44	1.083034
C16	C18	1.387398
C17	H45	1.083086
C17	C19	1.387539
C18	C20	1.387265
C19	H46	1.082167
C19	C20	1.386471
C20	H47	1.082581
C21	C23	1.390953
C21	C22	1.388456
C22	H48	1.082981
C22	C24	1.387901
C23	H49	1.082387
C23	C25	1.387457
C24	H50	1.082533
C24	C26	1.388047
C25	C26	1.388315
C25	H51	1.082549
C26	H52	1.082031

Solvation input


CPCM Dielectric	-0.02506729Eh
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	-1117.86532762	Eh
Nuclear Repulsion	2373.23235260	Eh
Electronic Energy	-3491.09768022	Eh
One Electron Energy	-6235.29332528	Eh
Two Electron Energy	2744.19564506	Eh
Potential Energy	-2230.67252381	Eh
Kinetic Energy	1112.80719618	Eh
Virial Ratio	2.00454538
Dispersion correction	-0.030682901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.17805	21.98577	-0.19227
y	-0.39318	0.97571	0.58253
z	2.68383	-1.67168	1.01215
μ [Debye]			3.00830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86532762	Eh
Final Single Point Energy	-1117.89601052
CPCM Dielectric	-0.02506729	Eh
Nuclear Repulsion	2373.2323526	Eh
Dispersion correction	-0.030682901	Eh

Report data

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