Allethrin_RS_CONF19_water

Title:	Allethrin_RS_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453813
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_CONF19_water
O	0.337661	1.058837	0.315383
O	0.933815	1.751217	2.354808
O	-3.282538	0.481695	-2.124070
C	3.426019	1.344373	-0.163877
C	3.009004	-0.087183	-0.193890
C	2.583179	0.789690	0.976149
C	2.836295	2.324661	-1.147214
C	4.856209	1.662219	0.199390
C	2.104067	-0.626001	-1.243658
C	1.217530	1.248319	1.287411
C	1.288963	-1.673229	-1.103604
C	-1.032098	1.455164	0.486135
C	1.105589	-2.407508	0.187339
C	0.460618	-2.173629	-2.247641
C	-1.621054	1.748753	-0.886152
C	-1.833330	0.285305	1.011567
C	-2.739186	-0.141628	0.116920
C	-2.640129	0.657376	-1.107761
C	-1.586156	-0.278479	2.359963
C	-3.689377	-1.289170	0.260528
C	-3.009257	-2.590956	-0.044529
C	-2.837142	-3.571599	0.833445
H	3.782774	-0.787080	0.112853
H	3.141560	0.628263	1.891422
H	1.818642	2.090762	-1.452302
H	2.835163	3.333140	-0.729489
H	3.447716	2.347335	-2.051559
H	5.267550	0.933335	0.898579
H	5.487820	1.662901	-0.691066
H	4.932789	2.648366	0.661218
H	2.158123	-0.146509	-2.217250
H	-1.093774	2.312357	1.158035
H	1.700002	-1.999039	1.002329
H	1.370867	-3.461108	0.073974
H	0.055877	-2.391170	0.493428
H	0.662008	-1.629871	-3.170523
H	-0.606300	-2.078703	-2.027841
H	0.643323	-3.234935	-2.432047
H	-0.871860	1.755958	-1.678105
H	-2.122602	2.717001	-0.907958
H	-0.616886	-0.781020	2.402062
H	-1.568249	0.510856	3.112671
H	-2.343967	-1.006226	2.641787
H	-4.530613	-1.144946	-0.422359
H	-4.100630	-1.313683	1.271134
H	-2.625630	-2.703040	-1.054379
H	-2.321226	-4.484645	0.565766
H	-3.197155	-3.495473	1.853303

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	1.436131
O1	C10	1.324731
O2	C10	1.213564
O3	C18	1.215087
C4	C6	1.522403
C4	C8	1.509448
C4	C7	1.508539
C4	C5	1.491360
C5	C6	1.522900
C5	H23	1.087505
C5	C9	1.487027
C6	C10	1.473846
C6	H24	1.084238
C7	H27	1.091874
C7	H26	1.091570
C7	H25	1.087844
C8	H30	1.091621
C8	H28	1.090568
C8	H29	1.091716
C9	C11	1.334427
C9	H31	1.086608
C11	C14	1.498458
C11	C13	1.496438
C12	H32	1.090887
C12	C16	1.512158
C12	C15	1.521918
C13	H33	1.088293
C13	H34	1.092381
C13	H35	1.093550
C14	H36	1.089927
C14	H38	1.092592
C14	H37	1.093452
C15	H40	1.090656
C15	H39	1.090199
C15	C18	1.509546
C16	C19	1.482268
C16	C17	1.342848
C17	C18	1.465627
C17	C20	1.496776
C19	H42	1.090844
C19	H41	1.092613
C19	H43	1.087804
C20	H44	1.093075
C20	C21	1.500090
C20	H45	1.091354
C21	H46	1.086061
C21	C22	1.327450
C22	H47	1.082347
C22	H48	1.084212

Solvation input


CPCM Dielectric	-0.03578450Eh
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	-965.41089765	Eh
Nuclear Repulsion	1929.90750857	Eh
Electronic Energy	-2895.31840622	Eh
One Electron Energy	-5145.93346248	Eh
Two Electron Energy	2250.61505626	Eh
Potential Energy	-1926.41893536	Eh
Kinetic Energy	961.00803771	Eh
Virial Ratio	2.00458150
Dispersion correction	-0.028924585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.41191	-9.35057	1.06135
y	-9.30620	8.98766	-0.31853
z	-0.88738	1.56957	0.68218
μ [Debye]			3.30756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41089765	Eh
Final Single Point Energy	-965.43982224
CPCM Dielectric	-0.0357845	Eh
Nuclear Repulsion	1929.90750857	Eh
Dispersion correction	-0.028924585	Eh

Report data

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