Phenothrin_RS_CONF377_octanol

Title:	Phenothrin_RS_CONF377_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405974
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_RS_CONF377_octanol
O	-2.133361	2.370426	-0.146258
O	-2.622011	0.870884	-1.723276
O	2.105514	-0.280359	0.395213
C	-4.527641	-0.473071	0.299013
C	-3.254789	-0.654137	1.076782
C	-3.611354	0.709045	0.468344
C	-5.802097	-0.396918	1.108999
C	-4.727420	-1.171848	-1.024631
C	-2.101681	-1.427461	0.578899
C	-2.768486	1.283834	-0.598977
C	-1.338055	-2.258411	1.298244
C	-0.175091	-2.962471	0.666012
C	-1.532988	-2.580239	2.748667
C	-1.201237	2.996419	-1.023213
C	0.016012	2.154434	-1.292471
C	0.545291	1.321263	-0.312869
C	0.648996	2.249092	-2.526179
C	1.684216	0.576144	-0.582449
C	1.798029	1.513509	-2.776530
C	2.322785	0.666034	-1.813437
C	3.444486	-0.484801	0.591408
C	3.881919	-1.793478	0.733506
C	4.332653	0.577830	0.706431
C	5.221590	-2.038996	1.002078
C	5.670298	0.317165	0.964094
C	6.121271	-0.988317	1.112447
H	-3.381044	-0.664219	2.153346
H	-3.920319	1.444733	1.202956
H	-6.574805	0.153988	0.568334
H	-5.649742	0.102048	2.067404
H	-6.189922	-1.396851	1.313980
H	-5.208648	-2.135663	-0.846071
H	-3.810798	-1.365642	-1.572991
H	-5.388292	-0.594678	-1.673872
H	-1.838581	-1.301941	-0.466200
H	-0.326135	-4.045685	0.664136
H	0.742145	-2.783637	1.232615
H	-0.006548	-2.644509	-0.362856
H	-2.450954	-2.180598	3.175570
H	-0.696341	-2.199498	3.341405
H	-1.545975	-3.662926	2.899514
H	-0.917600	3.915444	-0.508454
H	-1.682902	3.282908	-1.960786
H	0.077221	1.230896	0.660376
H	0.238849	2.890949	-3.296315
H	2.282940	1.583149	-3.741653
H	3.206040	0.078211	-2.028734
H	3.178517	-2.611752	0.639364
H	3.986798	1.599240	0.605208
H	5.562231	-3.060413	1.113018
H	6.362312	1.144326	1.056583
H	7.166109	-1.183907	1.314647

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	1.337543
O1	C14	1.424701
O2	C10	1.206661
O3	C21	1.368625
O3	C18	1.366350
C4	C6	1.505209
C4	C7	1.511990
C4	C5	1.502618
C4	C8	1.510044
C5	C9	1.474983
C5	H27	1.083989
C5	C6	1.534797
C6	H28	1.084597
C6	C10	1.476477
C7	H30	1.091201
C7	H29	1.092197
C7	H31	1.091921
C8	H34	1.091509
C8	H33	1.085565
C8	H32	1.091972
C9	C11	1.338305
C9	H35	1.084993
C11	C13	1.498432
C11	C12	1.499301
C12	H36	1.093696
C12	H38	1.089989
C12	H37	1.092860
C13	H41	1.093222
C13	H40	1.093746
C13	H39	1.088403
C14	H43	1.092300
C14	H42	1.090887
C14	C15	1.504372
C15	C17	1.389843
C15	C16	1.390658
C16	C18	1.387453
C16	H44	1.083726
C17	C19	1.387096
C17	H45	1.083195
C18	C20	1.389670
C19	H46	1.082336
C19	C20	1.386049
C20	H47	1.082602
C21	C22	1.387146
C21	C23	1.389696
C22	C24	1.388211
C22	H48	1.083148
C23	C25	1.386950
C23	H49	1.083116
C24	H50	1.082422
C24	C26	1.387636
C25	H51	1.082420
C25	C26	1.389125
C26	H52	1.082047

Solvation input


CPCM Dielectric	-0.02630430Eh
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	-1117.86619149	Eh
Nuclear Repulsion	2295.21266524	Eh
Electronic Energy	-3413.07885673	Eh
One Electron Energy	-6080.72250245	Eh
Two Electron Energy	2667.64364572	Eh
Potential Energy	-2230.66457842	Eh
Kinetic Energy	1112.79838693	Eh
Virial Ratio	2.00455411
Dispersion correction	-0.026586328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.54262	16.00745	0.46483
y	-13.36247	13.73560	0.37313
z	6.99995	-6.21988	0.78007
μ [Debye]			2.49537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86619149	Eh
Final Single Point Energy	-1117.89277781
CPCM Dielectric	-0.0263043	Eh
Nuclear Repulsion	2295.21266524	Eh
Dispersion correction	-0.026586328	Eh

Report data

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