Allethrin_CONF184_water

Title:	Allethrin_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453409
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_CONF184_water
O	0.319039	-0.399351	0.522289
O	-1.015971	0.490836	2.074855
O	3.585021	2.780169	0.031528
C	-3.019040	-1.642806	0.809507
C	-3.384585	-0.244766	0.450797
C	-1.959687	-0.711333	0.231471
C	-2.974308	-2.040059	2.263611
C	-3.440967	-2.768990	-0.102276
C	-4.251065	0.090099	-0.709629
C	-0.878642	-0.144482	1.052611
C	-4.123491	1.187136	-1.460524
C	1.466673	0.138613	1.189223
C	-5.060761	1.474210	-2.592836
C	-3.051209	2.211012	-1.248764
C	1.658029	1.633248	0.959505
C	2.676790	-0.512946	0.576842
C	3.560320	0.391857	0.126474
C	3.024420	1.741868	0.325348
C	2.797003	-1.989358	0.548445
C	4.877968	0.129365	-0.531790
C	4.696180	-0.219022	-1.979617
C	5.073189	-1.368070	-2.526550
H	-3.490677	0.418957	1.305977
H	-1.674353	-0.934869	-0.790327
H	-2.736460	-1.211355	2.927186
H	-3.948564	-2.428347	2.565960
H	-2.240850	-2.830849	2.431747
H	-2.771699	-3.623479	0.010973
H	-4.449589	-3.105419	0.145787
H	-3.434501	-2.481148	-1.153376
H	-5.061898	-0.598063	-0.931784
H	1.417233	-0.108777	2.253085
H	-5.580277	2.423276	-2.437671
H	-4.517044	1.572125	-3.535820
H	-5.812499	0.694626	-2.714062
H	-3.488196	3.204908	-1.125509
H	-2.427508	2.011292	-0.379410
H	-2.398504	2.269954	-2.123555
H	1.618288	2.214093	1.881278
H	0.907091	2.046335	0.281944
H	3.811034	-2.316219	0.327270
H	2.138435	-2.413913	-0.212507
H	2.491544	-2.419551	1.503415
H	5.504837	1.021047	-0.445099
H	5.403334	-0.679150	-0.019539
H	4.212415	0.534225	-2.594592
H	4.914892	-1.571489	-3.577733
H	5.557850	-2.144902	-1.946276

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	1.334406
O1	C12	1.432226
O2	C10	1.211392
O3	C18	1.216007
C4	C5	1.488896
C4	C6	1.524466
C4	C7	1.508055
C4	C8	1.509192
C5	H23	1.087712
C5	C9	1.486442
C5	C6	1.515296
C6	H24	1.084184
C6	C10	1.471139
C7	H25	1.087959
C7	H27	1.091595
C7	H26	1.091493
C8	H30	1.089819
C8	H29	1.091805
C8	H28	1.091282
C9	C11	1.335518
C9	H31	1.086448
C11	C14	1.497649
C11	C13	1.497671
C12	H32	1.093366
C12	C15	1.524244
C12	C16	1.504634
C13	H34	1.092902
C13	H33	1.093023
C13	H35	1.089751
C14	H36	1.092693
C14	H37	1.088424
C14	H38	1.093050
C15	H40	1.092537
C15	H39	1.090241
C15	C18	1.510291
C16	C19	1.481570
C16	C17	1.342433
C17	C20	1.496132
C17	C18	1.466039
C19	H41	1.088125
C19	H43	1.091027
C19	H42	1.092248
C20	H44	1.093424
C20	H45	1.091837
C20	C21	1.500208
C21	C22	1.327246
C21	H46	1.086096
C22	H47	1.082323
C22	H48	1.084012

Solvation input


CPCM Dielectric	-0.03494014Eh
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	-965.41808130	Eh
Nuclear Repulsion	1799.36077800	Eh
Electronic Energy	-2764.77885930	Eh
One Electron Energy	-4884.90019058	Eh
Two Electron Energy	2120.12133128	Eh
Potential Energy	-1926.41743892	Eh
Kinetic Energy	960.99935762	Eh
Virial Ratio	2.00459805
Dispersion correction	-0.022775786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.20124	14.42890	-0.77234
y	-10.06197	7.65415	-2.40782
z	-7.97434	7.58086	-0.39348
μ [Debye]			6.50468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4180813	Eh
Final Single Point Energy	-965.44085708
CPCM Dielectric	-0.03494014	Eh
Nuclear Repulsion	1799.360778	Eh
Dispersion correction	-0.022775786	Eh

Report data

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