Allethrin_RR_CONF18_water

Title:	Allethrin_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453576
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_RR_CONF18_water
O	-0.021625	-0.241879	-0.011120
O	0.963777	0.644960	-1.819554
O	-4.057614	-2.535636	0.071038
C	2.894898	1.866139	0.339288
C	3.530503	0.684893	-0.306696
C	2.132055	0.549601	0.265980
C	3.340891	2.264435	1.725104
C	2.479375	3.042324	-0.510076
C	4.658045	-0.052933	0.320237
C	0.998373	0.345975	-0.646958
C	4.808991	-1.379895	0.305860
C	-1.210996	-0.566867	-0.735165
C	5.988157	-2.037932	0.954054
C	3.834864	-2.318317	-0.337464
C	-1.755557	-1.911877	-0.292529
C	-2.309609	0.415607	-0.429817
C	-3.463098	-0.204850	-0.092053
C	-3.227580	-1.661461	-0.078928
C	-2.050370	1.867501	-0.573402
C	-4.733584	0.451217	0.176727
C	-5.861162	-0.119610	0.613130
C	-7.120636	0.634859	0.860410
H	3.551114	0.725175	-1.393440
H	2.049077	0.018689	1.207238
H	3.583908	1.404916	2.349722
H	4.226799	2.900409	1.673234
H	2.557782	2.831175	2.231548
H	2.279837	2.776675	-1.545495
H	1.586790	3.523394	-0.105017
H	3.277992	3.786444	-0.515444
H	5.421812	0.549231	0.805057
H	-1.005417	-0.560263	-1.807992
H	5.665142	-2.751490	1.716432
H	6.568218	-2.608636	0.224532
H	6.654523	-1.316559	1.426433
H	3.386957	-2.980670	0.408019
H	3.028879	-1.812450	-0.865109
H	4.345899	-2.965856	-1.054225
H	-1.314279	-2.223240	0.657776
H	-1.587928	-2.711649	-1.013139
H	-1.285175	2.194659	0.135558
H	-2.935548	2.476667	-0.407183
H	-1.664785	2.087398	-1.571435
H	-4.751082	1.522912	0.001308
H	-5.898664	-1.182990	0.811050
H	-7.442397	0.526297	1.898793
H	-7.012808	1.697939	0.646101
H	-7.935535	0.243466	0.246999

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	1.338005
O1	C12	1.429847
O2	C10	1.210607
O3	C18	1.214754
C4	C6	1.523344
C4	C7	1.509316
C4	C8	1.509135
C4	C5	1.488836
C5	C6	1.517207
C5	H23	1.087686
C5	C9	1.486198
C6	H24	1.083845
C6	C10	1.469746
C7	H26	1.091781
C7	H25	1.089944
C7	H27	1.091302
C8	H29	1.091883
C8	H30	1.091573
C8	H28	1.087418
C9	H31	1.086735
C9	C11	1.335597
C11	C14	1.497807
C11	C13	1.497865
C12	H32	1.092366
C12	C15	1.517078
C12	C16	1.505139
C13	H33	1.093034
C13	H35	1.089754
C13	H34	1.092875
C14	H38	1.092799
C14	H37	1.088082
C14	H36	1.093196
C15	H40	1.089501
C15	C18	1.508372
C15	H39	1.093047
C16	C19	1.481829
C16	C17	1.352623
C17	C18	1.475587
C17	C20	1.454923
C19	H43	1.092291
C19	H42	1.087314
C19	H41	1.093243
C20	H44	1.086098
C20	C21	1.337058
C21	H45	1.082292
C21	C22	1.488840
C22	H47	1.089814
C22	H46	1.092499
C22	H48	1.092484

Solvation input


CPCM Dielectric	-0.03219065Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42415115	Eh
Nuclear Repulsion	1780.36395471	Eh
Electronic Energy	-2745.78810586	Eh
One Electron Energy	-4847.05278410	Eh
Two Electron Energy	2101.26467824	Eh
Potential Energy	-1926.42454303	Eh
Kinetic Energy	961.00039188	Eh
Virial Ratio	2.00460329
Dispersion correction	-0.022109005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.28610	-12.99888	1.28723
y	7.89538	-6.59776	1.29761
z	6.01557	-5.24131	0.77426
μ [Debye]			5.04547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42415115	Eh
Final Single Point Energy	-965.44626015
CPCM Dielectric	-0.03219065	Eh
Nuclear Repulsion	1780.36395471	Eh
Dispersion correction	-0.022109005	Eh

Report data

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