Allethrin_CONF14_octanol

Title:	Allethrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453307
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_CONF14_octanol
O	0.360721	0.740579	-0.197944
O	-0.612930	-0.002058	1.679127
O	4.648305	2.371300	-0.784105
C	-2.621069	-1.185726	-0.447474
C	-3.235344	-0.010167	0.250444
C	-1.861827	0.131503	-0.358701
C	-2.200227	-2.379059	0.374085
C	-3.123713	-1.557455	-1.820417
C	-4.368947	0.749128	-0.332889
C	-0.674419	0.271544	0.504233
C	-5.643091	0.645813	0.055230
C	1.627309	0.923069	0.439410
C	-6.720603	1.465654	-0.586596
C	-6.111855	-0.279385	1.135871
C	2.325071	2.155470	-0.116704
C	2.551460	-0.225763	0.116886
C	3.724244	0.204100	-0.375207
C	3.711053	1.669213	-0.468641
C	2.150968	-1.624867	0.396230
C	4.924548	-0.617624	-0.730754
C	5.686252	-1.035321	0.492318
C	5.945492	-2.294144	0.823322
H	-3.236386	-0.091737	1.333536
H	-1.802179	0.678854	-1.293656
H	-1.936855	-2.126761	1.398991
H	-3.022223	-3.096675	0.418961
H	-1.347693	-2.890830	-0.078392
H	-2.378266	-2.148024	-2.356745
H	-4.030831	-2.161039	-1.743643
H	-3.358777	-0.687410	-2.433057
H	-4.132227	1.437546	-1.139378
H	1.492683	0.997448	1.521090
H	-6.331159	2.126176	-1.361441
H	-7.482976	0.826483	-1.040438
H	-7.238041	2.083320	0.152613
H	-6.869045	-0.966438	0.748368
H	-5.314822	-0.881783	1.568643
H	-6.590285	0.277215	1.946232
H	2.361207	2.988993	0.584909
H	1.833573	2.512157	-1.025590
H	1.237710	-1.888552	-0.142896
H	1.937083	-1.756054	1.459611
H	2.922186	-2.338897	0.115185
H	4.626551	-1.498509	-1.303548
H	5.576683	-0.026320	-1.379960
H	6.032899	-0.231061	1.135222
H	6.497257	-2.539648	1.722050
H	5.613191	-3.126895	0.213096

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	1.335875
O1	C12	1.429604
O2	C10	1.207897
O3	C18	1.212800
C4	C7	1.508679
C4	C8	1.508577
C4	C6	1.522965
C4	C5	1.498787
C5	H23	1.086160
C5	C6	1.509197
C5	C9	1.483867
C6	C10	1.474518
C6	H24	1.085031
C7	H25	1.087866
C7	H26	1.092092
C7	H27	1.092456
C8	H30	1.089753
C8	H29	1.092278
C8	H28	1.091838
C9	C11	1.335947
C9	H31	1.086453
C11	C13	1.498370
C11	C14	1.497837
C12	C16	1.509269
C12	C15	1.521495
C12	H32	1.092560
C13	H33	1.090110
C13	H34	1.093492
C13	H35	1.093473
C14	H37	1.088778
C14	H36	1.093406
C14	H38	1.093336
C15	H39	1.090104
C15	H40	1.093101
C15	C18	1.510381
C16	C17	1.342520
C16	C19	1.481863
C17	C18	1.468148
C17	C20	1.497456
C19	H42	1.092582
C19	H41	1.092807
C19	H43	1.087935
C20	H44	1.092178
C20	C21	1.500190
C20	H45	1.093796
C21	C22	1.327179
C21	H46	1.086427
C22	H47	1.082788
C22	H48	1.084562

Solvation input


CPCM Dielectric	-0.02813348Eh
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	-965.42890046	Eh
Nuclear Repulsion	1772.91011339	Eh
Electronic Energy	-2738.33901385	Eh
One Electron Energy	-4831.81408361	Eh
Two Electron Energy	2093.47506977	Eh
Potential Energy	-1926.41385994	Eh
Kinetic Energy	960.98495948	Eh
Virial Ratio	2.00462436
Dispersion correction	-0.022809507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.18620	21.35353	-1.83267
y	-13.51542	12.16431	-1.35111
z	-1.10044	0.70905	-0.39139
μ [Debye]			5.87224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42890046	Eh
Final Single Point Energy	-965.45170997
CPCM Dielectric	-0.02813348	Eh
Nuclear Repulsion	1772.91011339	Eh
Dispersion correction	-0.022809507	Eh

Report data

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