Allethrin_CONF187_octanol

Title:	Allethrin_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453318
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_CONF187_octanol
O	0.519361	-0.377165	0.404923
O	-0.873961	0.540697	1.889581
O	3.900688	2.697973	-0.192583
C	-2.847982	-1.594821	0.606629
C	-3.168019	-0.201640	0.156992
C	-1.743759	-0.715988	0.045177
C	-2.908858	-1.896285	2.083882
C	-3.244386	-2.769998	-0.254106
C	-3.935983	0.110229	-1.062431
C	-0.696740	-0.115490	0.891007
C	-4.845334	1.085750	-1.157987
C	1.639615	0.226663	1.057379
C	-5.582603	1.337147	-2.437600
C	-5.203416	1.990661	-0.007316
C	1.863121	1.675767	0.639299
C	2.876299	-0.505945	0.611172
C	3.808851	0.330390	0.130287
C	3.289136	1.704129	0.136772
C	2.973552	-1.976407	0.767547
C	5.177473	-0.006996	-0.354351
C	5.243224	-0.551491	-1.752081
C	4.219357	-0.852215	-2.540975
H	-3.312332	0.493899	0.977479
H	-1.405878	-0.994269	-0.947075
H	-2.715203	-1.025445	2.706698
H	-3.904404	-2.264042	2.340624
H	-2.192744	-2.673536	2.358403
H	-2.640253	-3.644566	-0.004795
H	-4.290870	-3.033919	-0.087868
H	-3.115783	-2.579046	-1.318848
H	-3.735503	-0.496892	-1.940121
H	1.530124	0.129909	2.141397
H	-5.410407	2.356458	-2.794390
H	-5.285608	0.648995	-3.229140
H	-6.662535	1.241633	-2.294424
H	-5.687096	1.445269	0.805983
H	-4.329431	2.487731	0.417736
H	-5.894770	2.772483	-0.321746
H	1.721333	2.388940	1.451546
H	1.191361	1.967535	-0.172082
H	3.957403	-2.356706	0.499587
H	2.236925	-2.482168	0.139656
H	2.758069	-2.268611	1.798095
H	5.813227	0.881288	-0.296396
H	5.644211	-0.735386	0.316463
H	6.252054	-0.717313	-2.118672
H	4.387240	-1.248804	-3.534418
H	3.186509	-0.709105	-2.246164

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	1.430132
O1	C10	1.335535
O2	C10	1.207948
O3	C18	1.212517
C4	C5	1.498516
C4	C6	1.518843
C4	C7	1.508928
C4	C8	1.509650
C5	C9	1.474457
C5	H23	1.085265
C5	C6	1.518411
C6	H24	1.084513
C6	C10	1.473864
C7	H26	1.091913
C7	H25	1.088009
C7	H27	1.091925
C8	H30	1.089347
C8	H29	1.091979
C8	H28	1.091788
C9	C11	1.337046
C9	H31	1.085877
C11	C13	1.498057
C11	C14	1.507027
C12	C15	1.524680
C12	H32	1.093821
C12	C16	1.505059
C13	H33	1.093593
C13	H35	1.093561
C13	H34	1.090089
C14	H37	1.091603
C14	H38	1.089992
C14	H36	1.092179
C15	C18	1.512236
C15	H39	1.090167
C15	H40	1.093037
C16	C19	1.481948
C16	C17	1.341775
C17	C18	1.468777
C17	C20	1.490580
C19	H42	1.092090
C19	H41	1.088298
C19	H43	1.092632
C20	H44	1.093888
C20	C21	1.501482
C20	H45	1.094709
C21	H46	1.086105
C21	C22	1.327062
C22	H47	1.082773
C22	H48	1.083591

Solvation input


CPCM Dielectric	-0.02963855Eh
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	-965.42945550	Eh
Nuclear Repulsion	1783.44596726	Eh
Electronic Energy	-2748.87542276	Eh
One Electron Energy	-4853.12630358	Eh
Two Electron Energy	2104.25088081	Eh
Potential Energy	-1926.41321553	Eh
Kinetic Energy	960.98376003	Eh
Virial Ratio	2.00462619
Dispersion correction	-0.022109404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.30239	19.48111	-0.82128
y	-9.93416	7.65301	-2.28114
z	-4.90305	4.90290	-0.00015
μ [Debye]			6.16255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4294555	Eh
Final Single Point Energy	-965.45156491
CPCM Dielectric	-0.02963855	Eh
Nuclear Repulsion	1783.44596726	Eh
Dispersion correction	-0.022109404	Eh

Report data

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