Phenothrin_RR_CONF295_octanol

Title:	Phenothrin_RR_CONF295_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417406
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_CONF295_octanol
O	0.154137	-2.822299	0.312160
O	0.301584	-2.572143	-1.899170
O	1.858933	1.814383	1.416497
C	-2.860241	-3.180250	-0.128494
C	-2.564005	-1.785783	0.304923
C	-1.824081	-2.368080	-0.891542
C	-4.131513	-3.454555	-0.897411
C	-2.461091	-4.333820	0.759867
C	-3.528053	-0.669747	0.123477
C	-0.368030	-2.598720	-0.891737
C	-3.200498	0.618256	-0.011579
C	-4.250441	1.679620	-0.133960
C	-1.788918	1.118752	-0.041465
C	1.575408	-2.928622	0.409802
C	2.247593	-1.596638	0.229388
C	1.745099	-0.471839	0.878001
C	3.375261	-1.476735	-0.571794
C	2.372664	0.752455	0.722400
C	4.008506	-0.247638	-0.703483
C	3.515236	0.875524	-0.059772
C	1.606640	2.995119	0.778995
C	1.278936	3.073196	-0.569803
C	1.640962	4.141647	1.563403
C	0.996462	4.313189	-1.127313
C	1.348438	5.371230	0.993185
C	1.029789	5.465887	-0.355231
H	-1.955056	-1.717221	1.202625
H	-2.162766	-2.021554	-1.861513
H	-4.971969	-3.603111	-0.215726
H	-4.027078	-4.364828	-1.491418
H	-4.396101	-2.647413	-1.580772
H	-2.178509	-5.208602	0.170378
H	-3.312197	-4.622296	1.380593
H	-1.639838	-4.099238	1.432650
H	-4.582775	-0.930721	0.142179
H	-5.260007	1.271775	-0.080733
H	-4.152961	2.219309	-1.079842
H	-4.146848	2.426865	0.657722
H	-1.635215	1.784934	-0.894874
H	-1.048138	0.321672	-0.100991
H	-1.570512	1.710637	0.853087
H	1.963383	-3.663423	-0.298104
H	1.750549	-3.313113	1.414940
H	0.866980	-0.537501	1.509632
H	3.761667	-2.342922	-1.094735
H	4.893358	-0.160403	-1.320608
H	4.013420	1.830928	-0.167906
H	1.234423	2.185536	-1.187937
H	1.891527	4.067652	2.614512
H	0.743941	4.370745	-2.178468
H	1.376779	6.260257	1.610182
H	0.809879	6.427841	-0.799352

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	1.331170
O1	C14	1.428583
O2	C10	1.209963
O3	C21	1.365356
O3	C18	1.368715
C4	C5	1.490015
C4	C8	1.509712
C4	C7	1.510831
C4	C6	1.521673
C5	C9	1.485883
C5	H27	1.086917
C5	C6	1.522526
C6	H28	1.084265
C6	C10	1.474205
C7	H29	1.092305
C7	H31	1.090168
C7	H30	1.091947
C8	H32	1.092059
C8	H33	1.092200
C8	H34	1.087254
C9	C11	1.335846
C9	H35	1.086690
C11	C13	1.497981
C11	C12	1.497949
C12	H37	1.093371
C12	H36	1.090135
C12	H38	1.093557
C13	H39	1.093494
C13	H40	1.089787
C13	H41	1.094647
C14	C15	1.502852
C14	H43	1.090326
C14	H42	1.091599
C15	C16	1.392254
C15	C17	1.388490
C16	C18	1.384538
C16	H44	1.083680
C17	H45	1.083077
C17	C19	1.388892
C18	C20	1.390111
C19	H46	1.082320
C19	C20	1.385342
C20	H47	1.082902
C21	C23	1.389604
C21	C22	1.390231
C22	H48	1.082595
C22	C24	1.388593
C23	H49	1.083092
C23	C25	1.386576
C24	C26	1.387780
C24	H50	1.082592
C25	H51	1.082524
C25	C26	1.388785
C26	H52	1.082109

Solvation input


CPCM Dielectric	-0.02566010Eh
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	-1117.86673228	Eh
Nuclear Repulsion	2301.81063517	Eh
Electronic Energy	-3419.67736745	Eh
One Electron Energy	-6093.09893817	Eh
Two Electron Energy	2673.42157072	Eh
Potential Energy	-2230.66193345	Eh
Kinetic Energy	1112.79520117	Eh
Virial Ratio	2.00455747
Dispersion correction	-0.027364297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.94897	22.60876	-0.34021
y	-4.27052	4.39360	0.12308
z	-1.31465	1.93968	0.62503
μ [Debye]			1.83565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86673228	Eh
Final Single Point Energy	-1117.89409658
CPCM Dielectric	-0.0256601	Eh
Nuclear Repulsion	2301.81063517	Eh
Dispersion correction	-0.027364297	Eh

Report data

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