Phenothrin_RS_CONF311_octanol

Title:	Phenothrin_RS_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410140
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_CONF311_octanol
O	-1.810942	1.566772	-0.800370
O	-3.236441	-0.043989	-1.422090
O	3.790368	0.961487	-1.206725
C	-5.064690	0.941733	0.866457
C	-4.075702	0.060681	1.547688
C	-3.589098	1.175132	0.611306
C	-5.724180	2.011249	1.707064
C	-5.981485	0.401680	-0.204213
C	-3.905451	-1.374625	1.214327
C	-2.904685	0.815040	-0.640499
C	-2.801062	-2.081867	1.469023
C	-2.726474	-3.548348	1.175281
C	-1.564927	-1.485037	2.070467
C	-0.975788	1.358768	-1.946625
C	0.213266	0.508437	-1.598493
C	1.469772	1.093843	-1.512661
C	0.076886	-0.856412	-1.350094
C	2.582985	0.324258	-1.197833
C	1.191180	-1.611399	-1.020018
C	2.451519	-1.033936	-0.943718
C	4.782574	0.549931	-0.356423
C	4.559323	0.424764	1.009502
C	6.038523	0.317459	-0.895588
C	5.611252	0.058740	1.835927
C	7.085231	-0.037262	-0.055280
C	6.876186	-0.172486	1.309671
H	-3.882706	0.304966	2.589001
H	-3.161682	2.035769	1.112334
H	-5.055178	2.401360	2.475555
H	-6.608051	1.613446	2.209929
H	-6.045150	2.852349	1.089197
H	-5.571534	-0.434293	-0.762408
H	-6.239433	1.184016	-0.920242
H	-6.912209	0.063663	0.256415
H	-4.756093	-1.886917	0.774833
H	-1.930858	-3.762257	0.456180
H	-3.660571	-3.937141	0.769769
H	-2.487039	-4.118660	2.077111
H	-1.475057	-1.757772	3.126812
H	-1.538322	-0.397473	2.007007
H	-0.667865	-1.869167	1.578101
H	-0.654525	2.352376	-2.257078
H	-1.545364	0.920442	-2.766626
H	1.592103	2.154370	-1.700678
H	-0.890313	-1.335694	-1.425283
H	1.084778	-2.672423	-0.833483
H	3.312796	-1.644788	-0.704862
H	3.578350	0.615411	1.427674
H	6.195364	0.419011	-1.962230
H	5.440290	-0.037269	2.900438
H	8.066528	-0.216639	-0.475394
H	7.693414	-0.453450	1.960771

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	1.336762
O1	C14	1.433404
O2	C10	1.207840
O3	C18	1.365252
O3	C21	1.369987
C4	C7	1.511758
C4	C6	1.515569
C4	C8	1.509472
C4	C5	1.489438
C5	H27	1.086856
C5	C9	1.483313
C5	C6	1.534795
C6	C10	1.471429
C6	H28	1.083702
C7	H29	1.091022
C7	H31	1.091893
C7	H30	1.091947
C8	H33	1.091460
C8	H32	1.085584
C8	H34	1.092099
C9	C11	1.335940
C9	H35	1.085905
C11	C12	1.497469
C11	C13	1.498656
C12	H38	1.093564
C12	H37	1.090017
C12	H36	1.093558
C13	H39	1.094681
C13	H40	1.089739
C13	H41	1.093023
C14	H42	1.089425
C14	C15	1.502700
C14	H43	1.090389
C15	C16	1.388839
C15	C17	1.393956
C16	H44	1.083989
C16	C18	1.389468
C17	C19	1.385860
C17	H45	1.082053
C18	C20	1.388002
C19	C20	1.388431
C19	H46	1.082538
C20	H47	1.082585
C21	C22	1.389697
C21	C23	1.386416
C22	C24	1.386905
C22	H48	1.083292
C23	H49	1.082884
C23	C25	1.388360
C24	C26	1.389413
C24	H50	1.082418
C25	H51	1.082412
C25	C26	1.387471
C26	H52	1.082004

Solvation input


CPCM Dielectric	-0.02441561Eh
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	-1117.86555192	Eh
Nuclear Repulsion	2224.02705042	Eh
Electronic Energy	-3341.89260234	Eh
One Electron Energy	-5937.82351385	Eh
Two Electron Energy	2595.93091151	Eh
Potential Energy	-2230.66586973	Eh
Kinetic Energy	1112.80031781	Eh
Virial Ratio	2.00455179
Dispersion correction	-0.025699288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.32022	24.81300	0.49279
y	-7.52778	7.60285	0.07507
z	12.46756	-11.36019	1.10738
μ [Debye]			3.08675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86555192	Eh
Final Single Point Energy	-1117.89125121
CPCM Dielectric	-0.02441561	Eh
Nuclear Repulsion	2224.02705042	Eh
Dispersion correction	-0.025699288	Eh

Report data

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