Allethrin_CONF87_octanol

Title:	Allethrin_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453380
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_CONF87_octanol
O	0.287121	0.468424	-0.235195
O	-0.773275	-0.140858	1.642708
O	4.592259	1.949959	-0.882433
C	-2.729680	-1.382648	-0.515147
C	-3.343739	-0.183824	0.144551
C	-1.949137	-0.079769	-0.441111
C	-2.341816	-2.557898	0.348802
C	-3.189954	-1.797064	-1.891767
C	-4.440486	0.592151	-0.466987
C	-0.785309	0.068595	0.452904
C	-5.540225	1.042772	0.146716
C	1.528569	0.683002	0.444679
C	-6.566221	1.835099	-0.607991
C	-5.873211	0.820883	1.590291
C	2.269994	1.854366	-0.182746
C	2.441622	-0.505792	0.260782
C	3.628018	-0.144317	-0.253305
C	3.641598	1.304665	-0.495366
C	2.003555	-1.858912	0.679607
C	4.837393	-0.983869	-0.514976
C	5.820594	-0.858095	0.612756
C	7.009467	-0.276790	0.518237
H	-3.360005	-0.243969	1.227380
H	-1.858227	0.444346	-1.386448
H	-2.095960	-2.281023	1.371815
H	-3.172198	-3.265487	0.395536
H	-1.485764	-3.089551	-0.072926
H	-2.436140	-2.423457	-2.372919
H	-4.110518	-2.381128	-1.827082
H	-3.379904	-0.951752	-2.551920
H	-4.329081	0.821806	-1.522939
H	1.344685	0.849714	1.508512
H	-7.550878	1.363118	-0.550862
H	-6.680787	2.835155	-0.180407
H	-6.309401	1.949286	-1.661280
H	-6.785589	0.226617	1.683601
H	-5.092925	0.312602	2.152622
H	-6.075625	1.771955	2.088209
H	2.334868	2.722965	0.473224
H	1.793555	2.180457	-1.110376
H	1.704653	-1.855087	1.729900
H	2.784678	-2.605649	0.552128
H	1.132599	-2.186149	0.106191
H	4.546657	-2.029941	-0.635909
H	5.303296	-0.673597	-1.452994
H	5.496890	-1.264020	1.567148
H	7.672550	-0.208285	1.371491
H	7.367756	0.147510	-0.412578

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	1.335459
O1	C12	1.431595
O2	C10	1.208159
O3	C18	1.212428
C4	C6	1.520599
C4	C8	1.509528
C4	C7	1.509324
C4	C5	1.499816
C5	H23	1.084620
C5	C6	1.516160
C5	C9	1.476133
C6	C10	1.475049
C6	H24	1.084723
C7	H27	1.092398
C7	H26	1.091971
C7	H25	1.087962
C8	H30	1.089236
C8	H29	1.092132
C8	H28	1.091838
C9	C11	1.337579
C9	H31	1.086364
C11	C14	1.498006
C11	C13	1.500011
C12	C15	1.521666
C12	H32	1.092404
C12	C16	1.510204
C13	H35	1.090144
C13	H33	1.093425
C13	H34	1.093648
C14	H36	1.092837
C14	H37	1.087847
C14	H38	1.092443
C15	H39	1.090399
C15	C18	1.510364
C15	H40	1.092624
C16	C19	1.482650
C16	C17	1.342567
C17	C18	1.469124
C17	C20	1.495295
C19	H42	1.088127
C19	H41	1.092004
C19	H43	1.092911
C20	H44	1.092437
C20	H45	1.092342
C20	C21	1.501427
C21	C22	1.326751
C21	H46	1.086473
C22	H47	1.082781
C22	H48	1.083890

Solvation input


CPCM Dielectric	-0.03025314Eh
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	-965.42991165	Eh
Nuclear Repulsion	1768.52391121	Eh
Electronic Energy	-2733.95382285	Eh
One Electron Energy	-4823.23120700	Eh
Two Electron Energy	2089.27738415	Eh
Potential Energy	-1926.41229854	Eh
Kinetic Energy	960.98238689	Eh
Virial Ratio	2.00462810
Dispersion correction	-0.022188780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.68507	19.89051	-1.79456
y	-8.97940	7.67474	-1.30466
z	-0.08697	-0.09360	-0.18057
μ [Debye]			5.65810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42991165	Eh
Final Single Point Energy	-965.45210043
CPCM Dielectric	-0.03025314	Eh
Nuclear Repulsion	1768.52391121	Eh
Dispersion correction	-0.022188780	Eh

Report data

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