Phenothrin_RR_CONF1328_octanol

Title:	Phenothrin_RR_CONF1328_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461705
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_CONF1328_octanol
O	-0.573172	-1.571425	0.311064
O	-1.524535	-2.902041	1.829522
O	2.329401	3.032949	0.123962
C	-3.112377	-3.870857	-0.745777
C	-3.969597	-3.024279	0.130571
C	-2.601294	-2.514933	-0.276962
C	-3.429419	-3.961023	-2.219094
C	-2.524900	-5.144011	-0.189699
C	-5.196544	-2.343291	-0.359000
C	-1.541499	-2.378251	0.738975
C	-5.660102	-1.181819	0.110319
C	-6.925149	-0.574727	-0.414095
C	-4.971435	-0.394432	1.182095
C	0.538560	-1.339586	1.189256
C	1.509751	-0.483283	0.435659
C	1.533107	0.890511	0.637562
C	2.376598	-1.055664	-0.490456
C	2.409133	1.686852	-0.088369
C	3.246172	-0.252573	-1.211409
C	3.267951	1.122198	-1.022643
C	3.447803	3.818920	0.066788
C	3.313202	5.062035	-0.535196
C	4.655091	3.436078	0.639735
C	4.395141	5.930301	-0.560219
C	5.731826	4.309893	0.595625
C	5.609839	5.557306	-0.002177
H	-4.012285	-3.356936	1.165218
H	-2.582328	-1.750964	-1.046256
H	-2.537691	-4.235069	-2.786285
H	-3.802470	-3.022292	-2.628865
H	-4.184189	-4.728196	-2.405165
H	-3.202497	-5.977361	-0.386308
H	-2.360268	-5.107938	0.885015
H	-1.572103	-5.378302	-0.669050
H	-5.764606	-2.850801	-1.134081
H	-6.743241	0.424810	-0.818146
H	-7.663022	-0.454381	0.383645
H	-7.376853	-1.178648	-1.201147
H	-5.644063	-0.220824	2.026150
H	-4.684467	0.593599	0.811634
H	-4.075515	-0.878953	1.566666
H	0.995814	-2.290228	1.470502
H	0.198052	-0.842186	2.099503
H	0.867116	1.349274	1.359350
H	2.372314	-2.127414	-0.647270
H	3.916628	-0.696631	-1.935692
H	3.945832	1.736300	-1.601823
H	2.365573	5.348511	-0.973981
H	4.761020	2.472418	1.122187
H	4.286111	6.900443	-1.027641
H	6.672016	4.011351	1.041231
H	6.453846	6.233860	-0.028985

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	1.435590
O1	C10	1.331065
O2	C10	1.209932
O3	C21	1.368153
O3	C18	1.365071
C4	C6	1.522998
C4	C7	1.509738
C4	C8	1.508401
C4	C5	1.489801
C5	C6	1.515840
C5	H27	1.087648
C5	C9	1.486211
C6	H28	1.084353
C6	C10	1.474441
C7	H29	1.091781
C7	H30	1.090090
C7	H31	1.092179
C8	H34	1.092013
C8	H33	1.087849
C8	H32	1.091909
C9	C11	1.335726
C9	H35	1.086743
C11	C12	1.497970
C11	C13	1.497646
C12	H37	1.093311
C12	H36	1.093354
C12	H38	1.090050
C13	H40	1.093525
C13	H39	1.093159
C13	H41	1.088728
C14	C15	1.498124
C14	H43	1.091743
C14	H42	1.091742
C15	C16	1.388748
C15	C17	1.391665
C16	H44	1.083967
C16	C18	1.388725
C17	C19	1.385961
C17	H45	1.083170
C18	C20	1.388982
C19	C20	1.387841
C19	H46	1.082259
C20	H47	1.082633
C21	C23	1.390101
C21	C22	1.387745
C22	C24	1.387481
C22	H48	1.082867
C23	H49	1.082876
C23	C25	1.387392
C24	C26	1.387814
C24	H50	1.082380
C25	H51	1.082427
C25	C26	1.388628
C26	H52	1.082031

Solvation input


CPCM Dielectric	-0.02469832Eh
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	-1117.86981378	Eh
Nuclear Repulsion	2125.59882181	Eh
Electronic Energy	-3243.46863559	Eh
One Electron Energy	-5740.55960264	Eh
Two Electron Energy	2497.09096705	Eh
Potential Energy	-2230.67172372	Eh
Kinetic Energy	1112.80190994	Eh
Virial Ratio	2.00455418
Dispersion correction	-0.022510674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.50641	28.04429	0.53788
y	-15.08347	15.49924	0.41577
z	-5.14395	4.16797	-0.97598
μ [Debye]			3.02325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86981378	Eh
Final Single Point Energy	-1117.89232445
CPCM Dielectric	-0.02469832	Eh
Nuclear Repulsion	2125.59882181	Eh
Dispersion correction	-0.022510674	Eh

Report data

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