Phenothrin_RS_CONF607_octanol

Title:	Phenothrin_RS_CONF607_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410073
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_CONF607_octanol
O	-1.897847	1.484273	-1.279389
O	-1.802703	1.422607	0.950108
O	2.381498	-0.988595	-0.941114
C	-2.626032	-1.579231	0.367045
C	-3.832150	-0.867334	0.876781
C	-3.031989	-0.250079	-0.260511
C	-2.838996	-2.789031	-0.510481
C	-1.380993	-1.678220	1.213228
C	-3.901200	-0.286446	2.242680
C	-2.202025	0.952239	-0.086653
C	-4.658463	0.754279	2.595312
C	-4.698787	1.250450	4.008130
C	-5.487672	1.532147	1.621544
C	-0.929802	2.529666	-1.293573
C	0.427203	2.053973	-0.849967
C	0.850193	0.761869	-1.136993
C	1.273436	2.912297	-0.158803
C	2.090688	0.322726	-0.697935
C	2.521680	2.469890	0.254047
C	2.938712	1.171190	0.003858
C	3.673265	-1.402234	-1.119525
C	4.051392	-2.580145	-0.491486
C	4.560360	-0.721359	-1.944866
C	5.330499	-3.080479	-0.690624
C	5.839701	-1.226980	-2.124988
C	6.231345	-2.404473	-1.501295
H	-4.776602	-1.271735	0.519766
H	-3.474765	-0.334109	-1.246511
H	-1.997544	-2.932515	-1.191568
H	-3.744022	-2.702806	-1.113321
H	-2.930346	-3.692039	0.097057
H	-1.211704	-0.816937	1.854566
H	-0.496528	-1.801733	0.584160
H	-1.444404	-2.557422	1.858086
H	-3.311168	-0.777522	3.011525
H	-4.053199	0.669989	4.667494
H	-5.714138	1.213786	4.411953
H	-4.382960	2.295841	4.064058
H	-5.090235	2.544695	1.505886
H	-6.513550	1.644636	1.981337
H	-5.529671	1.079380	0.632294
H	-1.258353	3.377131	-0.687399
H	-0.899885	2.862814	-2.331897
H	0.217167	0.073291	-1.684414
H	0.951450	3.919916	0.073849
H	3.173171	3.136166	0.804674
H	3.901281	0.832507	0.364672
H	3.346813	-3.101239	0.144823
H	4.262136	0.191140	-2.446118
H	5.622621	-4.001193	-0.202148
H	6.531601	-0.696858	-2.766799
H	7.229525	-2.794261	-1.651346

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	1.340971
O1	C14	1.424836
O2	C10	1.206473
O3	C21	1.368061
O3	C18	1.365016
C4	C8	1.508624
C4	C5	1.490419
C4	C7	1.509643
C4	C6	1.524884
C5	C9	1.485893
C5	H27	1.087653
C5	C6	1.521412
C6	H28	1.084116
C6	C10	1.471270
C7	H31	1.092186
C7	H29	1.092020
C7	H30	1.090836
C8	H32	1.087098
C8	H34	1.092181
C8	H33	1.092365
C9	H35	1.086470
C9	C11	1.334506
C11	C13	1.496960
C11	C12	1.497954
C12	H36	1.090174
C12	H38	1.093488
C12	H37	1.093323
C13	H40	1.092946
C13	H41	1.088750
C13	H39	1.093886
C14	H43	1.090871
C14	C15	1.504836
C14	H42	1.092515
C15	C17	1.389438
C15	C16	1.389546
C16	H44	1.083758
C16	C18	1.387244
C17	H45	1.083096
C17	C19	1.387185
C18	C20	1.389802
C19	C20	1.386770
C19	H46	1.082384
C20	H47	1.082327
C21	C23	1.389862
C21	C22	1.387403
C22	C24	1.387842
C22	H48	1.082986
C23	C25	1.387375
C23	H49	1.082980
C24	H50	1.082432
C24	C26	1.387694
C25	C26	1.388837
C25	H51	1.082440
C26	H52	1.082041

Solvation input


CPCM Dielectric	-0.02685154Eh
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	-1117.86524926	Eh
Nuclear Repulsion	2258.48693144	Eh
Electronic Energy	-3376.35218070	Eh
One Electron Energy	-6007.36210811	Eh
Two Electron Energy	2631.00992741	Eh
Potential Energy	-2230.67263530	Eh
Kinetic Energy	1112.80738605	Eh
Virial Ratio	2.00454514
Dispersion correction	-0.025561125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.80646	20.98303	0.17657
y	-3.46489	3.41472	-0.05017
z	10.90252	-11.64109	-0.73857
μ [Debye]			1.93441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86524926	Eh
Final Single Point Energy	-1117.89081038
CPCM Dielectric	-0.02685154	Eh
Nuclear Repulsion	2258.48693144	Eh
Dispersion correction	-0.025561125	Eh

Report data

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