Allethrin_RS_CONF77_octanol

Title:	Allethrin_RS_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453767
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_CONF77_octanol
O	0.422197	1.145268	0.276180
O	0.819675	1.739882	2.395004
O	-3.562206	0.653306	-1.980612
C	3.383772	1.582547	-0.267180
C	3.188661	0.141531	0.063278
C	2.657097	1.222709	1.016365
C	2.679354	2.230411	-1.434102
C	4.769501	2.149089	-0.052455
C	2.299483	-0.754392	-0.712748
C	1.224594	1.407103	1.303815
C	1.993034	-2.008213	-0.368488
C	-0.996102	1.152069	0.451971
C	2.477948	-2.668735	0.886888
C	1.111868	-2.856279	-1.233111
C	-1.678980	1.647764	-0.814948
C	-1.504641	-0.257961	0.645189
C	-2.473928	-0.559282	-0.233726
C	-2.701585	0.581550	-1.129606
C	-0.975799	-1.109462	1.737786
C	-3.310366	-1.795508	-0.323160
C	-4.596814	-1.613314	0.428818
C	-5.798820	-1.561075	-0.130573
H	4.063707	-0.351127	0.477015
H	3.244190	1.360220	1.917064
H	2.537552	3.296698	-1.247848
H	3.299344	2.136162	-2.327955
H	1.707590	1.806997	-1.669619
H	4.729587	3.224332	0.133744
H	5.275210	1.684334	0.795085
H	5.389768	1.987969	-0.936583
H	1.896194	-0.370897	-1.644134
H	-1.263086	1.766569	1.314467
H	2.869953	-1.966626	1.621590
H	3.267820	-3.393275	0.666508
H	1.671801	-3.231747	1.363292
H	0.198915	-3.138337	-0.700439
H	1.607112	-3.791886	-1.507722
H	0.819969	-2.347165	-2.151870
H	-0.974796	1.720421	-1.647514
H	-2.148604	2.624703	-0.698619
H	-1.157567	-0.640998	2.707891
H	-1.431282	-2.097733	1.749792
H	0.104670	-1.240278	1.651002
H	-2.763499	-2.648337	0.085805
H	-3.519483	-2.024048	-1.370549
H	-4.501048	-1.500823	1.505333
H	-6.691864	-1.418693	0.465140
H	-5.937933	-1.661822	-1.200909

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	1.429168
O1	C10	1.329824
O2	C10	1.210535
O3	C18	1.212447
C4	C6	1.518232
C4	C8	1.512389
C4	C7	1.509185
C4	C5	1.491240
C5	C6	1.536190
C5	H23	1.086092
C5	C9	1.481733
C6	C10	1.472648
C6	H24	1.083903
C7	H26	1.091899
C7	H25	1.091681
C7	H27	1.085851
C8	H28	1.091976
C8	H29	1.090900
C8	H30	1.091958
C9	H31	1.084984
C9	C11	1.335849
C11	C14	1.497746
C11	C13	1.499133
C12	H32	1.092149
C12	C16	1.511334
C12	C15	1.522209
C13	H33	1.089225
C13	H35	1.092619
C13	H34	1.094268
C14	H38	1.090193
C14	H37	1.093635
C14	H36	1.093974
C15	H40	1.090178
C15	H39	1.092850
C15	C18	1.510478
C16	C17	1.342685
C16	C19	1.482733
C17	C18	1.468307
C17	C20	1.495286
C19	H41	1.092521
C19	H42	1.088250
C19	H43	1.091814
C20	C21	1.501204
C20	H44	1.092535
C20	H45	1.092238
C21	H46	1.086605
C21	C22	1.326825
C22	H48	1.084030
C22	H47	1.082901

Solvation input


CPCM Dielectric	-0.03099822Eh
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	-965.42285316	Eh
Nuclear Repulsion	1890.72852603	Eh
Electronic Energy	-2856.15137919	Eh
One Electron Energy	-5067.34097639	Eh
Two Electron Energy	2211.18959720	Eh
Potential Energy	-1926.41616893	Eh
Kinetic Energy	960.99331577	Eh
Virial Ratio	2.00460933
Dispersion correction	-0.026833322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.80140	-9.99741	1.80399
y	-10.29492	9.36283	-0.93209
z	-1.27837	1.68335	0.40498
μ [Debye]			5.26292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42285316	Eh
Final Single Point Energy	-965.44968649
CPCM Dielectric	-0.03099822	Eh
Nuclear Repulsion	1890.72852603	Eh
Dispersion correction	-0.026833322	Eh

Report data

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