Phenothrin_RS_CONF390_octanol

Title:	Phenothrin_RS_CONF390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462251
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF390_octanol
O	-1.905381	1.761001	-1.096697
O	-1.450432	1.200920	1.014817
O	2.694510	-0.026623	-2.040945
C	-2.219123	-1.653099	-0.132314
C	-3.366482	-1.169560	0.684970
C	-2.770420	-0.252541	-0.373642
C	-2.508159	-2.650272	-1.228783
C	-0.858597	-1.840495	0.492599
C	-3.257502	-0.921699	2.145102
C	-1.986168	0.945749	-0.035943
C	-4.011019	-0.063706	2.835526
C	-3.864536	0.085818	4.318540
C	-5.021850	0.838611	2.197991
C	-1.060042	2.900382	-0.978684
C	0.395293	2.534979	-0.868175
C	0.895720	1.396726	-1.493217
C	1.257644	3.352415	-0.148721
C	2.241633	1.089580	-1.387041
C	2.608882	3.044184	-0.067561
C	3.113287	1.909987	-0.682686
C	3.336343	-1.003234	-1.334246
C	4.217889	-1.808017	-2.045857
C	3.106244	-1.232962	0.017631
C	4.872220	-2.845072	-1.398785
C	3.775679	-2.270819	0.652229
C	4.660142	-3.079802	-0.046579
H	-4.335232	-1.552494	0.372369
H	-3.352093	-0.147635	-1.282372
H	-3.493964	-2.497991	-1.670250
H	-2.475528	-3.669824	-0.838255
H	-1.769312	-2.578896	-2.029634
H	-0.785012	-2.841877	0.922642
H	-0.631111	-1.129524	1.282819
H	-0.076931	-1.757028	-0.265702
H	-2.530105	-1.519360	2.687332
H	-3.609511	1.115270	4.584695
H	-3.090899	-0.566583	4.723983
H	-4.801665	-0.142419	4.833446
H	-5.984964	0.773010	2.710091
H	-5.189481	0.622244	1.144226
H	-4.703609	1.882331	2.274697
H	-1.363602	3.527649	-0.137252
H	-1.238611	3.470440	-1.891668
H	0.249226	0.736352	-2.059278
H	0.873891	4.231349	0.354952
H	3.275763	3.689285	0.489725
H	4.166300	1.666966	-0.612546
H	4.387185	-1.620579	-3.099005
H	2.413027	-0.619820	0.579512
H	5.559242	-3.467910	-1.957236
H	3.595542	-2.445891	1.705245
H	5.177854	-3.885729	0.456490

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	1.340284
O1	C14	1.423627
O2	C10	1.206740
O3	C21	1.365702
O3	C18	1.370619
C4	C8	1.508862
C4	C5	1.489361
C4	C7	1.510013
C4	C6	1.524379
C5	C9	1.485024
C5	H27	1.087582
C5	C6	1.522128
C6	H28	1.084038
C6	C10	1.471391
C7	H31	1.091949
C7	H30	1.092274
C7	H29	1.090823
C8	H33	1.087050
C8	H32	1.092299
C8	H34	1.092240
C9	C11	1.334401
C9	H35	1.086425
C11	C12	1.497713
C11	C13	1.497467
C12	H36	1.093457
C12	H38	1.093358
C12	H37	1.090195
C13	H40	1.088731
C13	H41	1.093852
C13	H39	1.092766
C14	H42	1.092529
C14	H43	1.091051
C14	C15	1.504570
C15	C16	1.391663
C15	C17	1.389052
C16	C18	1.384592
C16	H44	1.083731
C17	H45	1.083272
C17	C19	1.388322
C18	C20	1.388872
C19	H46	1.082337
C19	C20	1.385354
C20	H47	1.082966
C21	C23	1.390429
C21	C22	1.389672
C22	H48	1.083012
C22	C24	1.386483
C23	C25	1.388526
C23	H49	1.082683
C24	C26	1.388718
C24	H50	1.082494
C25	H51	1.082563
C25	C26	1.387466
C26	H52	1.081953

Solvation input


CPCM Dielectric	-0.02647238Eh
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	-1117.86591619	Eh
Nuclear Repulsion	2298.25161405	Eh
Electronic Energy	-3416.11753024	Eh
One Electron Energy	-6086.70455872	Eh
Two Electron Energy	2670.58702847	Eh
Potential Energy	-2230.67453419	Eh
Kinetic Energy	1112.80861800	Eh
Virial Ratio	2.00454463
Dispersion correction	-0.026509315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.37772	18.95153	-0.42619
y	-8.55141	8.56409	0.01268
z	12.92156	-13.12895	-0.20739
μ [Debye]			1.20517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86591619	Eh
Final Single Point Energy	-1117.8924255
CPCM Dielectric	-0.02647238	Eh
Nuclear Repulsion	2298.25161405	Eh
Dispersion correction	-0.026509315	Eh

Report data

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