Phenothrin_RS_CONF516_octanol

Title:	Phenothrin_RS_CONF516_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405948
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_CONF516_octanol
O	-1.114209	1.895749	0.659306
O	-1.235309	-0.312037	0.941648
O	3.483847	-0.910478	-1.981937
C	-4.168878	0.173953	-0.109493
C	-4.292065	0.095275	1.380912
C	-3.240768	1.009874	0.757354
C	-5.228713	0.957972	-0.846135
C	-3.644703	-0.995264	-0.904804
C	-3.959645	-1.110446	2.164443
C	-1.791246	0.751520	0.808173
C	-4.682359	-1.609631	3.174468
C	-4.227127	-2.841391	3.900185
C	-5.965198	-1.034210	3.694086
C	0.305073	1.810156	0.572427
C	0.769788	1.210488	-0.726742
C	1.909447	0.417847	-0.735175
C	0.101569	1.469636	-1.920670
C	2.389593	-0.091684	-1.935554
C	0.575923	0.932222	-3.107025
C	1.726550	0.157077	-3.126759
C	4.607438	-0.591745	-1.270697
C	5.334848	-1.647119	-0.737250
C	5.049553	0.718057	-1.123894
C	6.512782	-1.387935	-0.051748
C	6.223793	0.962129	-0.426056
C	6.959881	-0.084174	0.113218
H	-5.117195	0.674224	1.780259
H	-3.485651	2.065176	0.790517
H	-5.598120	1.798358	-0.256630
H	-6.082405	0.320048	-1.084693
H	-4.839523	1.356225	-1.785668
H	-2.926025	-1.612707	-0.373160
H	-3.167283	-0.650412	-1.824412
H	-4.477460	-1.640741	-1.191350
H	-3.053915	-1.640236	1.897693
H	-4.097659	-2.641168	4.967618
H	-3.281763	-3.224151	3.515328
H	-4.969205	-3.641131	3.826265
H	-5.842024	-0.682408	4.722251
H	-6.741705	-1.802932	3.725187
H	-6.353497	-0.204730	3.106592
H	0.717499	1.263769	1.423341
H	0.646324	2.843295	0.651716
H	2.416100	0.194655	0.196982
H	-0.788344	2.086109	-1.932828
H	0.052686	1.129375	-4.033770
H	2.102880	-0.255165	-4.054476
H	4.980882	-2.662919	-0.862297
H	4.493080	1.543707	-1.549478
H	7.078288	-2.213203	0.361513
H	6.566282	1.982550	-0.310957
H	7.875546	0.115104	0.654161

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	C14	1.424512
O1	C10	1.337834
O2	C10	1.207491
O3	C21	1.367446
O3	C18	1.367467
C4	C6	1.520387
C4	C7	1.510158
C4	C5	1.497555
C4	C8	1.508094
C5	H27	1.084205
C5	C6	1.526611
C5	C9	1.475868
C6	H28	1.083850
C6	C10	1.473242
C7	H31	1.092152
C7	H29	1.090975
C7	H30	1.092084
C8	H33	1.092031
C8	H32	1.086453
C8	H34	1.091894
C9	C11	1.338526
C9	H35	1.082673
C11	C12	1.500378
C11	C13	1.498929
C12	H37	1.090107
C12	H38	1.093493
C12	H36	1.093739
C13	H39	1.093645
C13	H40	1.093098
C13	H41	1.088100
C14	C15	1.504461
C14	H42	1.092103
C14	H43	1.090924
C15	C16	1.388227
C15	C17	1.392529
C16	H44	1.084172
C16	C18	1.389630
C17	C19	1.386097
C17	H45	1.082650
C18	C20	1.385813
C19	H46	1.082360
C19	C20	1.387509
C20	H47	1.082694
C21	C22	1.388346
C21	C23	1.390179
C22	C24	1.387306
C22	H48	1.082949
C23	H49	1.082812
C23	C25	1.387584
C24	C26	1.388130
C24	H50	1.082427
C25	H51	1.082500
C25	C26	1.388305
C26	H52	1.082023

Solvation input


CPCM Dielectric	-0.02602602Eh
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	-1117.86726174	Eh
Nuclear Repulsion	2187.25764716	Eh
Electronic Energy	-3305.12490891	Eh
One Electron Energy	-5864.49333423	Eh
Two Electron Energy	2559.36842532	Eh
Potential Energy	-2230.66647736	Eh
Kinetic Energy	1112.79921562	Eh
Virial Ratio	2.00455432
Dispersion correction	-0.023481451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.72328	31.07985	-0.64343
y	-4.90469	6.12797	1.22328
z	11.52877	-11.36516	0.16360
μ [Debye]			3.53773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86726174	Eh
Final Single Point Energy	-1117.8907432
CPCM Dielectric	-0.02602602	Eh
Nuclear Repulsion	2187.25764716	Eh
Dispersion correction	-0.023481451	Eh

Report data

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