Phenothrin_RS_CONF23_octanol

Title:	Phenothrin_RS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406042
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_CONF23_octanol
O	-2.311401	1.928137	-0.585528
O	-2.412058	0.077013	-1.841831
O	2.575211	-0.005061	-0.837778
C	-4.501133	-0.975580	0.186360
C	-3.189771	-1.244868	0.836394
C	-3.501897	0.159340	0.292039
C	-5.699583	-0.830765	1.096211
C	-4.855398	-1.609397	-1.136816
C	-2.142865	-2.098368	0.228503
C	-2.708626	0.675117	-0.834648
C	-0.856627	-2.047571	0.585663
C	0.170025	-2.939725	-0.037981
C	-0.355967	-1.066124	1.607865
C	-1.462107	2.597541	-1.524791
C	-0.021995	2.510614	-1.103110
C	0.647771	1.289757	-1.127674
C	0.652863	3.646601	-0.672050
C	1.971926	1.215524	-0.728065
C	1.985658	3.564220	-0.289511
C	2.657623	2.353284	-0.317440
C	3.411643	-0.487146	0.126904
C	4.342999	-1.429412	-0.292843
C	3.322258	-0.133710	1.468251
C	5.189292	-2.017104	0.634235
C	4.184348	-0.724291	2.382736
C	5.119317	-1.665259	1.975714
H	-3.202140	-1.259365	1.923729
H	-3.721800	0.903344	1.048710
H	-6.465039	-0.200088	0.639395
H	-5.433944	-0.386474	2.056587
H	-6.149320	-1.805462	1.296792
H	-5.317481	-2.582715	-0.958971
H	-4.009759	-1.765545	-1.799286
H	-5.583884	-0.996541	-1.671267
H	-2.448510	-2.811983	-0.530193
H	0.938632	-2.350790	-0.545737
H	-0.264875	-3.624111	-0.766717
H	0.689484	-3.534051	0.718458
H	-0.947138	-1.091528	2.526002
H	-0.402365	-0.039323	1.235027
H	0.679792	-1.265637	1.881976
H	-1.791339	3.636198	-1.528675
H	-1.604627	2.198737	-2.529815
H	0.151276	0.390656	-1.471400
H	0.140487	4.600290	-0.640544
H	2.510462	4.454137	0.032962
H	3.699323	2.301151	-0.027139
H	4.396476	-1.702039	-1.339607
H	2.591828	0.587589	1.810857
H	5.910860	-2.752286	0.301612
H	4.113878	-0.444839	3.426166
H	5.785130	-2.121544	2.696295

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	1.337874
O1	C14	1.432347
O2	C10	1.208345
O3	C18	1.365949
O3	C21	1.364784
C4	C6	1.515811
C4	C7	1.511649
C4	C8	1.509312
C4	C5	1.488197
C5	C9	1.481218
C5	H27	1.087502
C5	C6	1.538033
C6	H28	1.083721
C6	C10	1.471302
C7	H30	1.091000
C7	H29	1.091951
C7	H31	1.092030
C8	H33	1.085520
C8	H34	1.091752
C8	H32	1.092015
C9	C11	1.335871
C9	H35	1.085488
C11	C13	1.502929
C11	C12	1.496290
C12	H36	1.093351
C12	H38	1.093280
C12	H37	1.090219
C13	H39	1.092293
C13	H40	1.093381
C13	H41	1.089834
C14	C15	1.503095
C14	H42	1.089595
C14	H43	1.090610
C15	C17	1.389861
C15	C16	1.392725
C16	H44	1.083069
C16	C18	1.385130
C17	H45	1.083072
C17	C19	1.389052
C18	C20	1.390428
C19	C20	1.385165
C19	H46	1.082294
C20	H47	1.082650
C21	C22	1.389776
C21	C23	1.390007
C22	C24	1.386026
C22	H48	1.083005
C23	H49	1.082210
C23	C25	1.388621
C24	C26	1.388617
C24	H50	1.082493
C25	H51	1.082500
C25	C26	1.387535
C26	H52	1.082007

Solvation input


CPCM Dielectric	-0.02364960Eh
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	-1117.86397565	Eh
Nuclear Repulsion	2327.83311488	Eh
Electronic Energy	-3445.69709053	Eh
One Electron Energy	-6145.56214099	Eh
Two Electron Energy	2699.86505046	Eh
Potential Energy	-2230.66646948	Eh
Kinetic Energy	1112.80249384	Eh
Virial Ratio	2.00454841
Dispersion correction	-0.028870720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.94244	15.08932	0.14688
y	-11.27020	12.05478	0.78458
z	7.54033	-6.23715	1.30318
μ [Debye]			3.88440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86397565	Eh
Final Single Point Energy	-1117.89284637
CPCM Dielectric	-0.0236496	Eh
Nuclear Repulsion	2327.83311488	Eh
Dispersion correction	-0.028870720	Eh

Report data

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