Allethrin_CONF56_octanol

Title:	Allethrin_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453369
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF56_octanol
O	0.429307	0.613822	-0.093775
O	-0.761565	0.387456	1.791198
O	4.686310	2.105941	-0.863508
C	-2.408844	-1.512821	-0.141944
C	-3.164186	-0.250840	0.152321
C	-1.729754	-0.165943	-0.326951
C	-2.030495	-2.406394	1.013546
C	-2.698599	-2.282891	-1.407305
C	-4.236374	0.264747	-0.721586
C	-0.672675	0.297829	0.589826
C	-5.422726	0.741492	-0.330440
C	1.587959	1.088133	0.599656
C	-6.401082	1.271414	-1.335916
C	-5.888936	0.818375	1.092383
C	2.333576	2.085321	-0.275291
C	2.565860	-0.040090	0.829304
C	3.780142	0.248054	0.335718
C	3.743766	1.550370	-0.341309
C	2.155317	-1.270631	1.547644
C	5.018108	-0.578365	0.372316
C	5.208668	-1.453119	-0.833338
C	4.338973	-1.641711	-1.818113
H	-3.284347	-0.049771	1.211426
H	-1.583023	0.124129	-1.361851
H	-1.901298	-1.869561	1.951161
H	-2.813499	-3.151116	1.171918
H	-1.105053	-2.948283	0.804238
H	-3.580448	-2.914145	-1.277339
H	-2.875833	-1.639309	-2.268138
H	-1.859718	-2.935890	-1.656339
H	-4.021033	0.270306	-1.786304
H	1.294333	1.530660	1.554349
H	-6.012473	1.228576	-2.353545
H	-7.338709	0.709583	-1.309350
H	-6.660667	2.311691	-1.120039
H	-5.257417	0.275147	1.792961
H	-5.939224	1.858318	1.426675
H	-6.901190	0.418106	1.184700
H	2.319357	3.100183	0.123578
H	1.914756	2.126443	-1.283515
H	1.383145	-1.807369	0.990687
H	1.729597	-1.028895	2.523343
H	2.987419	-1.956126	1.696092
H	5.890015	0.076532	0.465155
H	5.036583	-1.206818	1.267438
H	6.160695	-1.974292	-0.867472
H	4.570897	-2.305887	-2.640962
H	3.369034	-1.158931	-1.845622

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	C12	1.431185
O1	C10	1.334738
O2	C10	1.207986
O3	C18	1.212328
C4	C5	1.499910
C4	C6	1.519694
C4	C8	1.509339
C4	C7	1.508900
C5	H23	1.084698
C5	C6	1.514762
C5	C9	1.476188
C6	H24	1.084753
C6	C10	1.474103
C7	H25	1.088119
C7	H27	1.092656
C7	H26	1.092148
C8	H29	1.089332
C8	H28	1.092259
C8	H30	1.091855
C9	C11	1.337053
C9	H31	1.086291
C11	C14	1.499229
C11	C13	1.499660
C12	C16	1.510601
C12	H32	1.092467
C12	C15	1.521795
C13	H33	1.090147
C13	H35	1.093693
C13	H34	1.093391
C14	H36	1.088450
C14	H37	1.093509
C14	H38	1.092427
C15	H39	1.090524
C15	C18	1.509691
C15	H40	1.092528
C16	C17	1.342064
C16	C19	1.482831
C17	C18	1.468236
C17	C20	1.488915
C19	H43	1.088271
C19	H42	1.091633
C19	H41	1.092949
C20	H45	1.093864
C20	C21	1.501702
C20	H44	1.094409
C21	H46	1.085883
C21	C22	1.327297
C22	H47	1.082589
C22	H48	1.083797

Solvation input


CPCM Dielectric	-0.02980275Eh
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	-965.42991159	Eh
Nuclear Repulsion	1791.87168732	Eh
Electronic Energy	-2757.30159891	Eh
One Electron Energy	-4869.87593371	Eh
Two Electron Energy	2112.57433481	Eh
Potential Energy	-1926.42053924	Eh
Kinetic Energy	960.99062765	Eh
Virial Ratio	2.00461949
Dispersion correction	-0.022867274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.72970	21.24667	-1.48303
y	-11.89540	10.61621	-1.27918
z	-1.47225	1.75590	0.28364
μ [Debye]			5.03003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42991159	Eh
Final Single Point Energy	-965.45277886
CPCM Dielectric	-0.02980275	Eh
Nuclear Repulsion	1791.87168732	Eh
Dispersion correction	-0.022867274	Eh

Report data

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