Phenothrin_RS_CONF327_octanol

Title:	Phenothrin_RS_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462233
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_CONF327_octanol
O	-1.084342	0.896421	-1.435765
O	-1.655381	1.300437	0.683489
O	3.970513	0.534484	-0.295603
C	-1.833886	-1.818925	0.855638
C	-3.216336	-1.327446	0.603169
C	-2.073512	-0.850969	-0.293764
C	-1.511139	-3.232069	0.431811
C	-1.070807	-1.388669	2.083385
C	-3.938978	-0.431986	1.540855
C	-1.604125	0.542087	-0.254657
C	-4.976412	0.339047	1.205446
C	-5.707914	1.153277	2.228283
C	-5.497815	0.448552	-0.195103
C	-0.493193	2.194222	-1.525309
C	0.776712	2.294158	-0.726079
C	1.769122	1.331792	-0.890585
C	0.973161	3.344999	0.159970
C	2.943623	1.423107	-0.156726
C	2.161639	3.438180	0.871163
C	3.147732	2.476734	0.726506
C	3.713127	-0.765663	-0.641638
C	2.803731	-1.540123	0.069368
C	4.440450	-1.308374	-1.690289
C	2.625022	-2.869052	-0.285210
C	4.259147	-2.642923	-2.027821
C	3.348298	-3.425786	-1.332813
H	-3.858147	-2.031303	0.079573
H	-2.039236	-1.297788	-1.280603
H	-0.449156	-3.340249	0.201572
H	-2.074543	-3.533480	-0.452455
H	-1.750024	-3.935756	1.232179
H	-1.320663	-0.392201	2.436579
H	0.004419	-1.410946	1.891945
H	-1.270503	-2.085212	2.900284
H	-3.623286	-0.447819	2.579984
H	-5.650608	2.219726	1.994165
H	-5.311574	1.008077	3.233502
H	-6.771548	0.899542	2.246480
H	-5.689116	1.493292	-0.457296
H	-6.454727	-0.075430	-0.300205
H	-4.814493	0.037382	-0.939212
H	-1.203439	2.967597	-1.225985
H	-0.289015	2.326378	-2.588140
H	1.623942	0.520121	-1.594004
H	0.197953	4.088254	0.298653
H	2.314392	4.256411	1.563026
H	4.069568	2.538225	1.291241
H	2.243088	-1.116315	0.894276
H	5.147725	-0.692337	-2.231895
H	1.920556	-3.475328	0.270405
H	4.828786	-3.066106	-2.845414
H	3.205647	-4.464401	-1.601195

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	1.428903
O1	C10	1.338186
O2	C10	1.207410
O3	C18	1.365079
O3	C21	1.369807
C4	C8	1.508235
C4	C6	1.521672
C4	C7	1.510222
C4	C5	1.488778
C5	C6	1.528910
C5	H27	1.086963
C5	C9	1.484357
C6	H28	1.083823
C6	C10	1.470530
C7	H30	1.090962
C7	H31	1.092168
C7	H29	1.092026
C8	H32	1.086334
C8	H34	1.091959
C8	H33	1.092363
C9	H35	1.086141
C9	C11	1.335388
C11	C12	1.498086
C11	C13	1.498463
C12	H36	1.093347
C12	H38	1.093632
C12	H37	1.090245
C13	H40	1.096031
C13	H39	1.093994
C13	H41	1.090728
C14	C15	1.503800
C14	H43	1.090304
C14	H42	1.091858
C15	C17	1.388503
C15	C16	1.392152
C16	C18	1.387927
C16	H44	1.083829
C17	H45	1.082870
C17	C19	1.388149
C18	C20	1.389924
C19	H46	1.082363
C19	C20	1.384804
C20	H47	1.082815
C21	C23	1.386796
C21	C22	1.390079
C22	C24	1.386980
C22	H48	1.083701
C23	H49	1.083087
C23	C25	1.388459
C24	H50	1.082844
C24	C26	1.389443
C25	H51	1.082604
C25	C26	1.387644
C26	H52	1.082173

Solvation input


CPCM Dielectric	-0.02715713Eh
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	-1117.86586767	Eh
Nuclear Repulsion	2307.23189595	Eh
Electronic Energy	-3425.09776362	Eh
One Electron Energy	-6104.45751112	Eh
Two Electron Energy	2679.35974749	Eh
Potential Energy	-2230.66144997	Eh
Kinetic Energy	1112.79558230	Eh
Virial Ratio	2.00455635
Dispersion correction	-0.026567370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.66907	25.13591	-0.53316
y	-8.63527	7.80581	-0.82946
z	7.11444	-7.91970	-0.80526
μ [Debye]			3.23589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86586767	Eh
Final Single Point Energy	-1117.89243504
CPCM Dielectric	-0.02715713	Eh
Nuclear Repulsion	2307.23189595	Eh
Dispersion correction	-0.026567370	Eh

Report data

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