Allethrin_RR_CONF80_water

Title:	Allethrin_RR_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453608
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_CONF80_water
O	-0.297474	-0.557067	0.071542
O	0.807486	0.080046	-1.774408
O	-4.379362	-2.666152	0.407278
C	2.639422	1.403718	0.441570
C	3.320350	0.209491	-0.157011
C	1.902453	0.076227	0.355143
C	3.017743	1.852966	1.831374
C	2.261967	2.548468	-0.466201
C	4.398173	-0.520727	0.543953
C	0.783762	-0.120607	-0.581648
C	5.625877	-0.765291	0.074113
C	-1.510396	-0.819794	-0.637675
C	6.621288	-1.532453	0.891455
C	6.131469	-0.318815	-1.263019
C	-2.091871	-2.159862	-0.214463
C	-2.556797	0.201814	-0.266530
C	-3.708310	-0.388448	0.115860
C	-3.521631	-1.847162	0.141165
C	-2.267978	1.649731	-0.390053
C	-4.986712	0.199936	0.492665
C	-5.522594	1.305301	-0.029718
C	-6.833273	1.875644	0.386714
H	3.402160	0.247028	-1.238285
H	1.783147	-0.431889	1.305799
H	3.207478	1.021039	2.508205
H	3.918441	2.469104	1.799413
H	2.219956	2.457120	2.267007
H	2.120421	2.249625	-1.502472
H	1.345604	3.035014	-0.125033
H	3.054781	3.298548	-0.451896
H	4.155695	-0.889307	1.536738
H	-1.329053	-0.785255	-1.714034
H	6.211787	-1.846814	1.851194
H	6.959181	-2.425451	0.359191
H	7.514938	-0.933412	1.084813
H	5.403184	0.243893	-1.843394
H	7.015670	0.312112	-1.141858
H	6.447831	-1.176370	-1.862180
H	-1.581522	-2.552046	0.668441
H	-2.035671	-2.922818	-0.990922
H	-1.251068	1.886025	-0.074334
H	-2.956771	2.252735	0.199031
H	-2.357725	1.967374	-1.432070
H	-5.550288	-0.342375	1.247227
H	-5.001076	1.834003	-0.821530
H	-6.711447	2.891957	0.768188
H	-7.515635	1.947083	-0.462875
H	-7.311634	1.276584	1.161027

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	1.336498
O1	C12	1.429403
O2	C10	1.209752
O3	C18	1.215427
C4	C5	1.499380
C4	C7	1.508809
C4	C8	1.508964
C4	C6	1.520798
C5	H23	1.085014
C5	C9	1.478605
C5	C6	1.513437
C6	H24	1.084510
C6	C10	1.472342
C7	H26	1.091744
C7	H25	1.089129
C7	H27	1.091440
C8	H29	1.092174
C8	H30	1.091503
C8	H28	1.087750
C9	H31	1.086402
C9	C11	1.337093
C11	C14	1.497627
C11	C13	1.499143
C12	H32	1.092075
C12	C15	1.520856
C12	C16	1.508770
C13	H33	1.089777
C13	H35	1.093091
C13	H34	1.093125
C14	H38	1.092922
C14	H37	1.092959
C14	H36	1.088060
C15	H40	1.090022
C15	C18	1.506143
C15	H39	1.092604
C16	C19	1.481600
C16	C17	1.349301
C17	C20	1.456877
C17	C18	1.470828
C19	H41	1.090697
C19	H43	1.093047
C19	H42	1.088609
C20	C21	1.334873
C20	H44	1.086776
C21	C22	1.488820
C21	H45	1.085575
C22	H46	1.092363
C22	H48	1.089616
C22	H47	1.092027

Solvation input


CPCM Dielectric	-0.03581172Eh
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	-965.42521127	Eh
Nuclear Repulsion	1757.26599563	Eh
Electronic Energy	-2722.69120689	Eh
One Electron Energy	-4800.74381770	Eh
Two Electron Energy	2078.05261081	Eh
Potential Energy	-1926.42520459	Eh
Kinetic Energy	960.99999332	Eh
Virial Ratio	2.00460481
Dispersion correction	-0.021369212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.47809	-18.04636	1.43173
y	14.17323	-12.25093	1.92230
z	3.07732	-2.69245	0.38487
μ [Debye]			6.17044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42521127	Eh
Final Single Point Energy	-965.44658048
CPCM Dielectric	-0.03581172	Eh
Nuclear Repulsion	1757.26599563	Eh
Dispersion correction	-0.021369212	Eh

Report data

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