Phenothrin_RS_CONF116_octanol

Title:	Phenothrin_RS_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406079
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_CONF116_octanol
O	-1.166171	-0.947860	1.726059
O	-2.558251	0.796982	1.681076
O	3.057695	0.563435	-1.057384
C	-4.534686	-1.003943	0.136748
C	-3.559455	-0.564254	-0.899963
C	-3.056866	-1.177706	0.416778
C	-5.272756	-2.296525	-0.127309
C	-5.375721	-0.003179	0.890954
C	-3.323087	0.861724	-1.232939
C	-2.281413	-0.324773	1.330716
C	-2.212561	1.323181	-1.813831
C	-2.059213	2.768256	-2.174587
C	-1.044739	0.447780	-2.156192
C	-0.228529	-0.195398	2.505407
C	0.570659	0.735481	1.637206
C	1.466399	0.198320	0.717347
C	0.412242	2.114066	1.719249
C	2.203567	1.040429	-0.102915
C	1.149355	2.946427	0.888537
C	2.049636	2.417986	-0.023365
C	3.844215	-0.525250	-0.798043
C	4.501758	-0.691672	0.415161
C	4.016755	-1.439353	-1.827742
C	5.329103	-1.791133	0.591163
C	4.857774	-2.527094	-1.641491
C	5.513081	-2.711578	-0.432179
H	-3.430910	-1.248549	-1.734408
H	-2.680443	-2.190636	0.333280
H	-4.657334	-3.016617	-0.668670
H	-6.167573	-2.111067	-0.725223
H	-5.589078	-2.765699	0.806574
H	-5.621467	-0.381960	1.884893
H	-6.317283	0.150419	0.359280
H	-4.909593	0.969273	1.016022
H	-4.123367	1.563090	-1.017357
H	-2.956062	3.347461	-1.954520
H	-1.832697	2.888022	-3.237677
H	-1.224129	3.217211	-1.629355
H	-1.052366	0.189015	-3.219389
H	-1.028124	-0.484699	-1.593098
H	-0.101409	0.966005	-1.972964
H	0.416609	-0.947432	2.958862
H	-0.730432	0.344388	3.309674
H	1.583424	-0.877250	0.645925
H	-0.285488	2.538264	2.429692
H	1.026191	4.019779	0.952916
H	2.627605	3.065656	-0.670647
H	4.379410	0.026828	1.216153
H	3.499576	-1.295502	-2.768292
H	5.840426	-1.920925	1.536385
H	4.992662	-3.237586	-2.446878
H	6.163406	-3.564199	-0.287777

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	1.337273
O1	C14	1.432744
O2	C10	1.207363
O3	C18	1.366773
O3	C21	1.367884
C4	C8	1.509203
C4	C6	1.514121
C4	C5	1.489688
C4	C7	1.511702
C5	H27	1.086776
C5	C6	1.537116
C5	C9	1.483292
C6	H28	1.083833
C6	C10	1.471090
C7	H30	1.092059
C7	H29	1.091031
C7	H31	1.091935
C8	H34	1.085624
C8	H33	1.092158
C8	H32	1.091687
C9	H35	1.085743
C9	C11	1.335532
C11	C12	1.497298
C11	C13	1.499115
C12	H38	1.093711
C12	H37	1.093533
C12	H36	1.090067
C13	H39	1.094260
C13	H40	1.089435
C13	H41	1.091788
C14	H43	1.090927
C14	C15	1.503000
C14	H42	1.089669
C15	C17	1.390080
C15	C16	1.391773
C16	C18	1.387586
C16	H44	1.084272
C17	C19	1.387892
C17	H45	1.082359
C18	C20	1.388411
C19	H46	1.082312
C19	C20	1.386117
C20	H47	1.082820
C21	C23	1.387672
C21	C22	1.389936
C22	C24	1.387188
C22	H48	1.082959
C23	C25	1.387510
C23	H49	1.082960
C24	H50	1.082470
C24	C26	1.388631
C25	C26	1.387767
C25	H51	1.082424
C26	H52	1.082006

Solvation input


CPCM Dielectric	-0.02499655Eh
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	-1117.86593792	Eh
Nuclear Repulsion	2306.78935071	Eh
Electronic Energy	-3424.65528863	Eh
One Electron Energy	-6103.72869019	Eh
Two Electron Energy	2679.07340156	Eh
Potential Energy	-2230.68038034	Eh
Kinetic Energy	1112.81444241	Eh
Virial Ratio	2.00453939
Dispersion correction	-0.027553089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99817	21.43639	0.43822
y	-0.77738	-0.20263	-0.98001
z	-6.54823	6.50932	-0.03891
μ [Debye]			2.73048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86593792	Eh
Final Single Point Energy	-1117.89349101
CPCM Dielectric	-0.02499655	Eh
Nuclear Repulsion	2306.78935071	Eh
Dispersion correction	-0.027553089	Eh

Report data

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