Prallethrin_RS_CONF44_water

Title:	Prallethrin_RS_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409694
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF44_water
O	0.170169	-0.650991	0.849975
O	-1.273285	1.059124	0.843394
O	4.198280	-1.104431	3.025252
C	-3.328362	-1.108098	-0.065482
C	-2.791082	-0.570879	-1.354102
C	-1.823635	-1.008637	-0.252725
C	-4.063597	-0.202619	0.890210
C	-3.876088	-2.515007	-0.077371
C	-2.959430	0.835316	-1.771767
C	-0.991734	-0.071762	0.518784
C	-3.451981	1.245655	-2.946398
C	1.114408	0.068618	1.647298
C	-3.583117	2.709631	-3.244205
C	-3.921484	0.348647	-4.050670
C	1.815105	-0.876628	2.613717
C	2.214098	0.634446	0.783225
C	3.424254	0.271034	1.233339
C	3.284655	-0.631727	2.378165
C	1.902402	1.497601	-0.378685
C	4.763995	0.660815	0.687439
C	5.188209	-0.239989	-0.377726
C	5.508850	-0.995207	-1.256337
H	-2.799594	-1.286767	-2.168645
H	-1.330706	-1.953564	-0.447283
H	-5.131049	-0.241514	0.665624
H	-3.934465	-0.540599	1.919800
H	-3.762606	0.839492	0.839840
H	-4.926117	-2.512498	-0.375907
H	-3.334244	-3.157986	-0.771701
H	-3.814055	-2.966193	0.914801
H	-2.673908	1.603466	-1.064005
H	0.613826	0.879377	2.180257
H	1.584888	-1.921053	2.392056
H	1.549571	-0.697716	3.655784
H	-3.214161	3.330834	-2.428253
H	-3.032046	2.977957	-4.149252
H	-4.626387	2.979119	-3.428622
H	-3.335499	0.515226	-4.958331
H	-3.873630	-0.712115	-3.813346
H	-4.957533	0.580643	-4.310430
H	1.264654	2.331219	-0.079545
H	1.353221	0.935459	-1.137397
H	2.798825	1.898250	-0.847260
H	4.741141	1.684083	0.306844
H	5.507160	0.648006	1.488592
H	5.796631	-1.653508	-2.044920

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	1.430087
O1	C10	1.339855
O2	C10	1.209771
O3	C18	1.215270
C4	C7	1.507916
C4	C6	1.519591
C4	C8	1.509814
C4	C5	1.495933
C5	C6	1.529908
C5	H23	1.084458
C5	C9	1.476540
C6	H24	1.083383
C6	C10	1.471401
C7	H27	1.085877
C7	H25	1.091515
C7	H26	1.091312
C8	H30	1.091706
C8	H29	1.090464
C8	H28	1.091646
C9	H31	1.082822
C9	C11	1.338186
C11	C13	1.499704
C11	C14	1.498157
C12	C15	1.522640
C12	C16	1.508675
C12	H32	1.091768
C13	H35	1.089862
C13	H36	1.093064
C13	H37	1.093181
C14	H38	1.093149
C14	H40	1.093021
C14	H39	1.088039
C15	C18	1.508323
C15	H34	1.090147
C15	H33	1.092226
C16	C17	1.341323
C16	C19	1.480617
C17	C20	1.498280
C17	C18	1.464613
C19	H43	1.087960
C19	H41	1.091387
C19	H42	1.092359
C20	H45	1.092842
C20	H44	1.091995
C20	C21	1.458075
C21	C22	1.202132
C22	H46	1.066790

Solvation input


CPCM Dielectric	-0.03884940Eh
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	-964.16092156	Eh
Nuclear Repulsion	1753.94570915	Eh
Electronic Energy	-2718.10663071	Eh
One Electron Energy	-4792.80740680	Eh
Two Electron Energy	2074.70077608	Eh
Potential Energy	-1923.92516566	Eh
Kinetic Energy	959.76424410	Eh
Virial Ratio	2.00458100
Dispersion correction	-0.021136974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.72703	25.91704	-1.80998
y	3.85023	-3.59212	0.25811
z	-16.30105	14.78314	-1.51790
μ [Debye]			6.04001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16092156	Eh
Final Single Point Energy	-964.18205853
CPCM Dielectric	-0.0388494	Eh
Nuclear Repulsion	1753.94570915	Eh
Dispersion correction	-0.021136974	Eh

Report data

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