Phenothrin_RR_CONF19_octanol

Title:	Phenothrin_RR_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461731
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_CONF19_octanol
O	0.412912	-2.361833	-1.184125
O	0.248832	-2.241846	1.039791
O	2.660306	2.101116	-0.246494
C	-2.828205	-2.325641	0.517860
C	-2.413673	-0.892867	0.601344
C	-1.671859	-1.824945	-0.334085
C	-4.074728	-2.673711	-0.260755
C	-2.596738	-3.234598	1.698947
C	-3.283760	0.198899	0.096242
C	-0.265882	-2.160629	-0.049951
C	-3.023193	1.078416	-0.874931
C	-4.029789	2.122389	-1.254660
C	-1.753471	1.128737	-1.667202
C	1.797005	-2.678111	-1.086361
C	2.646090	-1.544448	-0.577302
C	2.231497	-0.223132	-0.670238
C	3.893497	-1.833542	-0.031183
C	3.040560	0.788672	-0.170687
C	4.711188	-0.810408	0.421448
C	4.284164	0.508971	0.371938
C	1.438549	2.499851	0.215256
C	0.718418	1.802952	1.180000
C	0.951980	3.696763	-0.297168
C	-0.496806	2.312892	1.617360
C	-0.258785	4.196598	0.157926
C	-0.993611	3.506468	1.112869
H	-1.862040	-0.649259	1.508136
H	-1.900452	-1.726276	-1.388807
H	-4.025003	-3.701546	-0.625968
H	-4.223197	-2.023045	-1.122630
H	-4.960934	-2.592840	0.372525
H	-1.758106	-2.930856	2.320591
H	-2.422624	-4.263920	1.377803
H	-3.486262	-3.238037	2.332859
H	-4.239189	0.284965	0.609198
H	-4.277032	2.060411	-2.317992
H	-3.628398	3.126316	-1.090676
H	-4.956999	2.032103	-0.688729
H	-0.955232	0.519403	-1.252046
H	-1.387691	2.156057	-1.731702
H	-1.925963	0.801102	-2.696715
H	2.090211	-2.939470	-2.104288
H	1.945059	-3.566887	-0.468020
H	1.277155	0.030529	-1.115511
H	4.224175	-2.862430	0.045403
H	5.681187	-1.041653	0.842164
H	4.906841	1.309765	0.749981
H	1.085708	0.873178	1.595387
H	1.523625	4.233190	-1.044421
H	-1.054718	1.767097	2.367591
H	-0.630807	5.130042	-0.244693
H	-1.941266	3.895283	1.461429

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	1.337010
O1	C14	1.423131
O2	C10	1.207917
O3	C21	1.365611
O3	C18	1.368521
C4	C5	1.493870
C4	C8	1.508226
C4	C6	1.521066
C4	C7	1.510369
C5	C9	1.484632
C5	H27	1.088998
C5	C6	1.514624
C6	H28	1.083711
C6	C10	1.473156
C7	H29	1.091924
C7	H31	1.092220
C7	H30	1.090063
C8	H34	1.092295
C8	H33	1.092224
C8	H32	1.087200
C9	C11	1.335898
C9	H35	1.087831
C11	C12	1.499103
C11	C13	1.497471
C12	H37	1.093561
C12	H36	1.093456
C12	H38	1.090022
C13	H39	1.086659
C13	H41	1.094073
C13	H40	1.092402
C14	H42	1.091079
C14	H43	1.092789
C14	C15	1.505084
C15	C16	1.387948
C15	C17	1.392065
C16	H44	1.083227
C16	C18	1.388482
C17	H45	1.083432
C17	C19	1.385748
C18	C20	1.385361
C19	H46	1.082300
C19	C20	1.387646
C20	H47	1.082550
C21	C22	1.391038
C21	C23	1.389937
C22	H48	1.082556
C22	C24	1.388558
C23	H49	1.083014
C23	C25	1.386686
C24	C26	1.387786
C24	H50	1.082592
C25	H51	1.082506
C25	C26	1.388584
C26	H52	1.081999

Solvation input


CPCM Dielectric	-0.02453895Eh
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	-1117.86755938	Eh
Nuclear Repulsion	2386.26851618	Eh
Electronic Energy	-3504.13607557	Eh
One Electron Energy	-6262.30123884	Eh
Two Electron Energy	2758.16516327	Eh
Potential Energy	-2230.66937282	Eh
Kinetic Energy	1112.80181344	Eh
Virial Ratio	2.00455224
Dispersion correction	-0.030998803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.34862	24.64664	-0.70198
y	-3.17196	2.80574	-0.36623
z	-2.17406	1.34994	-0.82413
μ [Debye]			2.90488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86755938	Eh
Final Single Point Energy	-1117.89855819
CPCM Dielectric	-0.02453895	Eh
Nuclear Repulsion	2386.26851618	Eh
Dispersion correction	-0.030998803	Eh

Report data

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