Phenothrin_RS_CONF156_octanol

Title:	Phenothrin_RS_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417023
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_CONF156_octanol
O	-1.911327	2.117975	-0.474538
O	-3.056982	0.511478	-1.523511
O	2.921433	0.519511	0.665401
C	-4.894976	0.417644	0.973092
C	-3.694814	-0.370659	1.368964
C	-3.528468	1.036550	0.768510
C	-5.698319	1.043097	2.090682
C	-5.756091	-0.015581	-0.187653
C	-3.248810	-1.584929	0.647027
C	-2.849553	1.165974	-0.530113
C	-1.999780	-2.055469	0.701868
C	-1.596089	-3.304141	-0.016536
C	-0.919030	-1.343524	1.466118
C	-1.000970	2.233266	-1.577428
C	0.068751	1.183656	-1.472775
C	1.066371	1.327185	-0.512958
C	0.049856	0.047832	-2.273944
C	2.019479	0.334835	-0.343634
C	1.009516	-0.939545	-2.097640
C	1.991478	-0.813323	-1.127145
C	4.222375	0.121482	0.537323
C	4.858693	-0.299285	1.697879
C	4.916798	0.186035	-0.664932
C	6.196765	-0.661092	1.652681
C	6.251520	-0.192590	-0.696772
C	6.898152	-0.617258	0.455656
H	-3.469762	-0.374709	2.433127
H	-3.254661	1.803047	1.484011
H	-6.441973	0.338892	2.469580
H	-6.229412	1.931548	1.743173
H	-5.068138	1.340180	2.930429
H	-5.212431	-0.515852	-0.983171
H	-6.267600	0.843341	-0.626362
H	-6.524727	-0.704461	0.169940
H	-3.988547	-2.127985	0.067325
H	-0.811624	-3.092324	-0.748616
H	-2.431144	-3.767583	-0.542240
H	-1.179918	-4.041146	0.675528
H	0.029427	-1.878525	1.418861
H	-1.174863	-1.229454	2.522476
H	-0.746037	-0.336941	1.077629
H	-0.577622	3.232828	-1.483428
H	-1.526271	2.178314	-2.531630
H	1.100197	2.210359	0.115118
H	-0.714073	-0.071474	-3.030655
H	0.988111	-1.827782	-2.715599
H	2.719589	-1.602503	-0.989642
H	4.307969	-0.338000	2.629329
H	4.434432	0.530752	-1.570651
H	6.688921	-0.987455	2.559827
H	6.790136	-0.144566	-1.634400
H	7.939843	-0.907523	0.421444

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	1.434715
O1	C10	1.337783
O2	C10	1.207573
O3	C18	1.365935
O3	C21	1.366485
C4	C6	1.514015
C4	C7	1.511806
C4	C5	1.489471
C4	C8	1.508818
C5	C9	1.481406
C5	H27	1.087708
C5	C6	1.538978
C6	H28	1.083711
C6	C10	1.471087
C7	H29	1.092012
C7	H31	1.091129
C7	H30	1.091864
C8	H32	1.085673
C8	H34	1.092351
C8	H33	1.091721
C9	C11	1.335849
C9	H35	1.085438
C11	C13	1.502985
C11	C12	1.496079
C12	H36	1.093706
C12	H37	1.090165
C12	H38	1.093310
C13	H40	1.092865
C13	H41	1.092730
C13	H39	1.089968
C14	H43	1.090625
C14	C15	1.502310
C14	H42	1.089580
C15	C17	1.390081
C15	C16	1.391796
C16	C18	1.386306
C16	H44	1.084260
C17	H45	1.081866
C17	C19	1.388144
C18	C20	1.390302
C19	C20	1.386377
C19	H46	1.082265
C20	H47	1.082524
C21	C23	1.389895
C21	C22	1.388825
C22	C24	1.386861
C22	H48	1.082772
C23	C25	1.387751
C23	H49	1.082513
C24	H50	1.082425
C24	C26	1.388068
C25	H51	1.082386
C25	C26	1.388008
C26	H52	1.081917

Solvation input


CPCM Dielectric	-0.02461613Eh
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	-1117.86459342	Eh
Nuclear Repulsion	2286.41048808	Eh
Electronic Energy	-3404.27508150	Eh
One Electron Energy	-6062.87597018	Eh
Two Electron Energy	2658.60088868	Eh
Potential Energy	-2230.67251717	Eh
Kinetic Energy	1112.80792375	Eh
Virial Ratio	2.00454406
Dispersion correction	-0.027885076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.29678	19.96067	0.66389
y	-9.14905	9.17835	0.02930
z	5.83522	-5.41661	0.41861
μ [Debye]			1.99632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86459342	Eh
Final Single Point Energy	-1117.8924785
CPCM Dielectric	-0.02461613	Eh
Nuclear Repulsion	2286.41048808	Eh
Dispersion correction	-0.027885076	Eh

Report data

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