Allethrin_RR_CONF4_water

Title:	Allethrin_RR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453594
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_RR_CONF4_water
O	-0.219017	-0.420912	0.126681
O	0.912460	0.180506	-1.714044
O	-4.434199	-2.377993	0.223409
C	2.762989	1.540264	0.432328
C	3.405871	0.285418	-0.073229
C	1.973361	0.241470	0.429466
C	3.133582	2.076984	1.793501
C	2.437174	2.631919	-0.558170
C	4.442011	-0.452411	0.673892
C	0.870452	0.011356	-0.516548
C	5.522984	-1.016820	0.127312
C	-1.408049	-0.717505	-0.610410
C	6.503091	-1.779602	0.964473
C	5.829146	-0.949563	-1.345931
C	-2.074256	-1.969327	-0.072024
C	-2.431443	0.372412	-0.431855
C	-3.642397	-0.123453	-0.089910
C	-3.528343	-1.588068	0.047947
C	-2.050288	1.781454	-0.686786
C	-4.863656	0.649391	0.078558
C	-6.045561	0.200399	0.513639
C	-7.251978	1.060344	0.660122
H	3.496218	0.240983	-1.153781
H	1.824444	-0.198331	1.409183
H	4.061102	2.649902	1.735701
H	2.354786	2.746942	2.161932
H	3.270516	1.293981	2.537893
H	2.334501	2.272400	-1.579405
H	1.513838	3.147407	-0.285460
H	3.238161	3.373313	-0.555457
H	4.291528	-0.556230	1.744171
H	-1.170665	-0.824068	-1.671351
H	7.502393	-1.341736	0.897018
H	6.215627	-1.806583	2.015382
H	6.596871	-2.810663	0.613076
H	5.118717	-1.533817	-1.934538
H	5.798813	0.070770	-1.729908
H	6.821358	-1.346504	-1.558912
H	-1.698626	-2.215655	0.924649
H	-1.939905	-2.846813	-0.703489
H	-1.280756	2.106438	0.017752
H	-2.886570	2.470766	-0.602709
H	-1.620969	1.883325	-1.685576
H	-4.789868	1.702452	-0.176487
H	-6.171081	-0.839281	0.786795
H	-8.074227	0.683198	0.047506
H	-7.612659	1.051626	1.691269
H	-7.060150	2.094351	0.374392

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	1.336990
O1	C12	1.430059
O2	C10	1.210113
O3	C18	1.214637
C4	C6	1.519996
C4	C7	1.509371
C4	C8	1.509620
C4	C5	1.497840
C5	C6	1.518789
C5	H23	1.085233
C5	C9	1.475184
C6	H24	1.084180
C6	C10	1.471157
C7	H25	1.091728
C7	H27	1.089020
C7	H26	1.091379
C8	H29	1.092084
C8	H30	1.091445
C8	H28	1.087528
C9	H31	1.085781
C9	C11	1.336342
C11	C14	1.506222
C11	C13	1.497760
C12	C15	1.516822
C12	H32	1.092384
C12	C16	1.505701
C13	H34	1.089850
C13	H33	1.093106
C13	H35	1.093326
C14	H37	1.090614
C14	H38	1.089682
C14	H36	1.092026
C15	C18	1.508019
C15	H39	1.093221
C15	H40	1.089394
C16	C19	1.481779
C16	C17	1.352486
C17	C18	1.475503
C17	C20	1.455041
C19	H41	1.092780
C19	H43	1.091913
C19	H42	1.087009
C20	C21	1.337082
C20	H44	1.086016
C21	C22	1.488759
C21	H45	1.082268
C22	H48	1.089775
C22	H47	1.092443
C22	H46	1.092534

Solvation input


CPCM Dielectric	-0.03326247Eh
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	-965.42437763	Eh
Nuclear Repulsion	1756.67382129	Eh
Electronic Energy	-2722.09819892	Eh
One Electron Energy	-4799.71124217	Eh
Two Electron Energy	2077.61304324	Eh
Potential Energy	-1926.42262783	Eh
Kinetic Energy	960.99825020	Eh
Virial Ratio	2.00460576
Dispersion correction	-0.021173338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.55039	-17.09451	1.45588
y	10.98315	-9.46115	1.52200
z	3.29016	-2.70140	0.58876
μ [Debye]			5.55876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42437763	Eh
Final Single Point Energy	-965.44555097
CPCM Dielectric	-0.03326247	Eh
Nuclear Repulsion	1756.67382129	Eh
Dispersion correction	-0.021173338	Eh

Report data

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