Allethrin_RS_CONF157_water

Title:	Allethrin_RS_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453797
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_RS_CONF157_water
O	-0.141771	0.765467	0.369204
O	1.213954	0.999135	-1.386635
O	-3.631334	-1.667923	-1.306192
C	3.517010	1.181372	0.705751
C	3.344832	-0.266715	0.416229
C	2.124100	0.581608	0.795069
C	3.885074	2.153370	-0.387498
C	4.126189	1.545998	2.039550
C	3.521817	-0.837062	-0.942683
C	1.069501	0.813478	-0.199670
C	2.906714	-1.931428	-1.396957
C	-1.275462	0.901995	-0.493157
C	1.902977	-2.702557	-0.598346
C	3.176117	-2.464599	-2.770272
C	-1.585575	-0.362724	-1.286223
C	-2.477765	1.120615	0.384544
C	-3.449739	0.229376	0.136630
C	-2.989967	-0.730976	-0.870686
C	-2.500582	2.229524	1.366201
C	-4.784575	0.130956	0.789042
C	-4.772346	-0.581123	2.111572
C	-3.703256	-1.034597	2.754959
H	3.627699	-0.934426	1.225788
H	1.751195	0.427175	1.800491
H	3.492690	3.146535	-0.162629
H	4.971883	2.237312	-0.443912
H	3.529821	1.871625	-1.374054
H	3.839216	0.845187	2.824185
H	5.215771	1.541025	1.972059
H	3.817672	2.544831	2.353276
H	4.228395	-0.334202	-1.596727
H	-1.136379	1.769292	-1.144474
H	1.689930	-2.257982	0.372195
H	2.248762	-3.726001	-0.428985
H	0.959332	-2.785353	-1.144695
H	3.542945	-3.493279	-2.728203
H	3.911344	-1.865363	-3.306782
H	2.259586	-2.488523	-3.365282
H	-0.903938	-1.181824	-1.042382
H	-1.535682	-0.210525	-2.364835
H	-2.195996	3.166585	0.895597
H	-3.484901	2.366816	1.809486
H	-1.792887	2.041718	2.176633
H	-5.485070	-0.380985	0.123073
H	-5.208776	1.128468	0.937723
H	-5.751643	-0.713741	2.560866
H	-3.802539	-1.528520	3.712824
H	-2.697590	-0.933391	2.364511

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	1.339068
O1	C12	1.430930
O2	C10	1.210050
O3	C18	1.216095
C4	C5	1.486750
C4	C6	1.519175
C4	C7	1.508458
C4	C8	1.510983
C5	C6	1.534066
C5	C9	1.484339
C5	H23	1.086848
C6	H24	1.083412
C6	C10	1.468145
C7	H27	1.085761
C7	H26	1.091505
C7	H25	1.091287
C8	H28	1.090478
C8	H29	1.091682
C8	H30	1.091455
C9	C11	1.335048
C9	H31	1.086229
C11	C13	1.496632
C11	C14	1.497613
C12	C16	1.504555
C12	H32	1.093509
C12	C15	1.524676
C13	H34	1.093475
C13	H33	1.088571
C13	H35	1.093535
C14	H36	1.092939
C14	H38	1.092995
C14	H37	1.089718
C15	H40	1.090439
C15	C18	1.510165
C15	H39	1.093166
C16	C19	1.481165
C16	C17	1.341828
C17	C20	1.488998
C17	C18	1.465726
C19	H41	1.091936
C19	H43	1.092201
C19	H42	1.088225
C20	H45	1.094113
C20	H44	1.093751
C20	C21	1.502096
C21	H46	1.085576
C21	C22	1.327606
C22	H47	1.082276
C22	H48	1.083539

Solvation input


CPCM Dielectric	-0.03812393Eh
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	-965.41599886	Eh
Nuclear Repulsion	1847.93350997	Eh
Electronic Energy	-2813.34950883	Eh
One Electron Energy	-4982.55464736	Eh
Two Electron Energy	2169.20513853	Eh
Potential Energy	-1926.42122032	Eh
Kinetic Energy	961.00522146	Eh
Virial Ratio	2.00458975
Dispersion correction	-0.024426560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22419	-13.42989	0.79430
y	0.11552	1.40141	1.51693
z	5.65319	-3.85789	1.79529
μ [Debye]			6.30605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41599886	Eh
Final Single Point Energy	-965.44042542
CPCM Dielectric	-0.03812393	Eh
Nuclear Repulsion	1847.93350997	Eh
Dispersion correction	-0.024426560	Eh

Report data

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