Phenothrin_RS_CONF185_octanol

Title:	Phenothrin_RS_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410199
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_CONF185_octanol
O	-1.906870	1.869874	-0.836289
O	-3.069325	0.077764	-1.492655
O	3.077939	0.690347	0.476393
C	-5.007424	0.676904	0.851046
C	-3.849474	0.000105	1.499538
C	-3.613549	1.192796	0.561088
C	-5.838297	1.589809	1.723611
C	-5.831190	-0.030145	-0.197244
C	-3.423275	-1.374820	1.140141
C	-2.879488	0.963574	-0.694022
C	-2.178754	-1.843331	1.264504
C	-1.842356	-3.262659	0.924780
C	-1.026006	-1.010691	1.735008
C	-0.990790	1.712881	-1.928900
C	0.086500	0.726525	-1.576428
C	1.131211	1.131465	-0.751468
C	0.046792	-0.586152	-2.033312
C	2.115444	0.229779	-0.377086
C	1.034259	-1.482818	-1.648926
C	2.067570	-1.089347	-0.812730
C	4.379425	0.292533	0.352251
C	5.116607	0.207397	1.526132
C	4.978273	0.040737	-0.876746
C	6.459259	-0.135146	1.468687
C	6.318970	-0.315435	-0.916544
C	7.065701	-0.406586	0.249920
H	-3.680011	0.268677	2.539160
H	-3.345968	2.116277	1.061653
H	-6.327350	2.364269	1.129262
H	-5.235858	2.086327	2.485783
H	-6.618073	1.023235	2.237136
H	-5.276730	-0.752037	-0.789453
H	-6.275705	0.690923	-0.886249
H	-6.651242	-0.564297	0.287705
H	-4.193695	-2.051631	0.782111
H	-1.114307	-3.303979	0.109527
H	-2.719445	-3.834688	0.621748
H	-1.382305	-3.774329	1.774537
H	-0.684564	-1.343511	2.719693
H	-1.259690	0.050287	1.807639
H	-0.170868	-1.121556	1.063574
H	-0.569442	2.705857	-2.081920
H	-1.514120	1.425123	-2.841547
H	1.184561	2.155083	-0.398228
H	-0.751676	-0.911803	-2.686512
H	0.998177	-2.506428	-1.998792
H	2.821282	-1.805091	-0.510127
H	4.640359	0.413167	2.476646
H	4.416836	0.122575	-1.798735
H	7.029875	-0.197913	2.386270
H	6.781999	-0.515307	-1.874402
H	8.111398	-0.681083	0.208722

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	1.434450
O1	C10	1.337014
O2	C10	1.207689
O3	C18	1.366362
O3	C21	1.366577
C4	C6	1.514301
C4	C7	1.511660
C4	C8	1.509113
C4	C5	1.489781
C5	C9	1.483654
C5	H27	1.087043
C5	C6	1.535858
C6	H28	1.083966
C6	C10	1.471968
C7	H30	1.091040
C7	H29	1.091885
C7	H31	1.092138
C8	H34	1.092236
C8	H32	1.085940
C8	H33	1.091907
C9	C11	1.335590
C9	H35	1.086189
C11	C12	1.497688
C11	C13	1.497829
C12	H38	1.093408
C12	H36	1.093801
C12	H37	1.090106
C13	H40	1.088833
C13	H41	1.092875
C13	H39	1.094055
C14	H42	1.089473
C14	C15	1.502561
C14	H43	1.090689
C15	C16	1.391387
C15	C17	1.390482
C16	C18	1.386331
C16	H44	1.084167
C17	C19	1.388112
C17	H45	1.081790
C18	C20	1.390026
C19	C20	1.386281
C19	H46	1.082352
C20	H47	1.082562
C21	C22	1.388770
C21	C23	1.390127
C22	H48	1.082881
C22	C24	1.386849
C23	H49	1.082577
C23	C25	1.387772
C24	H50	1.082359
C24	C26	1.388108
C25	H51	1.082514
C25	C26	1.388004
C26	H52	1.081909

Solvation input


CPCM Dielectric	-0.02432730Eh
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	-1117.86584126	Eh
Nuclear Repulsion	2272.98592205	Eh
Electronic Energy	-3390.85176331	Eh
One Electron Energy	-6036.00950349	Eh
Two Electron Energy	2645.15774018	Eh
Potential Energy	-2230.67296592	Eh
Kinetic Energy	1112.80712466	Eh
Virial Ratio	2.00454591
Dispersion correction	-0.027474140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.43629	21.03982	0.60353
y	-7.47444	7.61354	0.13910
z	7.58842	-7.24969	0.33873
μ [Debye]			1.79434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86584126	Eh
Final Single Point Energy	-1117.8933154
CPCM Dielectric	-0.0243273	Eh
Nuclear Repulsion	2272.98592205	Eh
Dispersion correction	-0.027474140	Eh

Report data

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