Phenothrin_RR_CONF35_octanol

Title:	Phenothrin_RR_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461787
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_RR_CONF35_octanol
O	0.722712	-2.307115	-1.218778
O	0.196686	-2.265153	0.952737
O	3.040705	2.074816	-0.169403
C	-2.730224	-2.279434	-0.236320
C	-2.370691	-0.899843	0.226296
C	-1.428765	-1.639409	-0.694947
C	-3.791857	-2.436207	-1.297082
C	-2.722381	-3.407387	0.764572
C	-3.065692	0.307496	-0.282029
C	-0.117470	-2.096513	-0.200884
C	-3.950461	1.040195	0.399938
C	-4.586135	2.250487	-0.213403
C	-4.386976	0.738304	1.800139
C	2.057236	-2.692458	-0.908912
C	2.864639	-1.580998	-0.295542
C	2.549837	-0.249616	-0.532961
C	3.972607	-1.896631	0.484901
C	3.319600	0.752850	0.042995
C	4.755465	-0.886024	1.021138
C	4.429098	0.446659	0.815859
C	1.742615	2.505753	-0.120655
C	1.363075	3.480265	-1.032550
C	0.842596	2.036947	0.830542
C	0.072524	3.989781	-0.990933
C	-0.445817	2.549611	0.853997
C	-0.839679	3.523067	-0.055323
H	-2.038217	-0.853578	1.259302
H	-1.425807	-1.316192	-1.730723
H	-3.747792	-1.655272	-2.055751
H	-4.787012	-2.403960	-0.848104
H	-3.689664	-3.396912	-1.805728
H	-2.042520	-3.241091	1.597281
H	-2.450530	-4.353028	0.290386
H	-3.723499	-3.529302	1.183542
H	-2.829260	0.610594	-1.298281
H	-5.674806	2.150743	-0.241591
H	-4.238789	2.427954	-1.231283
H	-4.376938	3.147575	0.375844
H	-3.863289	-0.104740	2.247859
H	-5.456569	0.511812	1.826883
H	-4.241664	1.606337	2.448692
H	2.488065	-2.984856	-1.867586
H	2.068354	-3.574658	-0.264672
H	1.703559	0.015591	-1.155458
H	4.220502	-2.933456	0.677844
H	5.616491	-1.136006	1.627390
H	5.023038	1.238733	1.253964
H	2.074387	3.838632	-1.766315
H	1.136234	1.282906	1.550229
H	-0.220069	4.750290	-1.703478
H	-1.144786	2.185090	1.595778
H	-1.846770	3.918327	-0.029937

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	1.336550
O1	C14	1.423187
O2	C10	1.207466
O3	C18	1.367658
O3	C21	1.368620
C4	C5	1.498849
C4	C8	1.508020
C4	C6	1.521107
C4	C7	1.508926
C5	H27	1.086177
C5	C6	1.510917
C5	C9	1.482932
C6	H28	1.085039
C6	C10	1.473953
C7	H31	1.091842
C7	H30	1.092225
C7	H29	1.089670
C8	H34	1.092079
C8	H33	1.092242
C8	H32	1.087782
C9	H35	1.086525
C9	C11	1.335943
C11	C13	1.497413
C11	C12	1.498358
C12	H38	1.093500
C12	H37	1.090057
C12	H36	1.093594
C13	H39	1.088772
C13	H41	1.093260
C13	H40	1.093638
C14	H42	1.090947
C14	H43	1.092449
C14	C15	1.504482
C15	C16	1.388541
C15	C17	1.391513
C16	H44	1.083524
C16	C18	1.388956
C17	H45	1.083367
C17	C19	1.386270
C18	C20	1.386383
C19	H46	1.082312
C19	C20	1.387335
C20	H47	1.082627
C21	C22	1.387543
C21	C23	1.390895
C22	C24	1.388114
C22	H48	1.082960
C23	H49	1.082936
C23	C25	1.386861
C24	C26	1.387553
C24	H50	1.082453
C25	C26	1.389103
C25	H51	1.082438
C26	H52	1.082177

Solvation input


CPCM Dielectric	-0.02570625Eh
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	-1117.86983199	Eh
Nuclear Repulsion	2332.49511330	Eh
Electronic Energy	-3450.36494529	Eh
One Electron Energy	-6154.84158934	Eh
Two Electron Energy	2704.47664405	Eh
Potential Energy	-2230.67688614	Eh
Kinetic Energy	1112.80705415	Eh
Virial Ratio	2.00454956
Dispersion correction	-0.027916566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.33924	30.39355	-0.94569
y	-3.52639	3.21266	-0.31374
z	1.84237	-2.50002	-0.65765
μ [Debye]			3.03451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86983199	Eh
Final Single Point Energy	-1117.89774856
CPCM Dielectric	-0.02570625	Eh
Nuclear Repulsion	2332.4951133	Eh
Dispersion correction	-0.027916566	Eh

Report data

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