Prallethrin_RS_CONF41_water

Title:	Prallethrin_RS_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409696
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_CONF41_water
O	-0.133036	-0.728991	1.135947
O	-1.363805	1.141275	1.151229
O	4.101115	-1.522871	2.734623
C	-3.686400	-0.600467	0.063521
C	-2.864270	-0.346123	-1.158313
C	-2.198606	-0.866510	0.128851
C	-4.337002	0.524175	0.831367
C	-4.537795	-1.849319	0.046966
C	-2.596950	1.000867	-1.694983
C	-1.236552	-0.024222	0.853069
C	-2.219633	1.277978	-2.949077
C	0.957072	-0.093805	1.808294
C	-2.029444	2.697711	-3.391469
C	-1.968921	0.259437	-4.019622
C	1.710278	-1.117861	2.646098
C	1.973501	0.426989	0.819872
C	3.202144	-0.038910	1.091195
C	3.149694	-0.966129	2.223487
C	1.591979	1.363132	-0.263067
C	4.478588	0.286990	0.374865
C	4.573787	-0.403593	-0.905603
C	4.634965	-0.961309	-1.968710
H	-2.926715	-1.127562	-1.906802
H	-1.911520	-1.910340	0.086237
H	-3.813617	1.473424	0.779947
H	-5.343188	0.685929	0.440677
H	-4.436422	0.257187	1.884744
H	-4.058436	-2.663052	-0.498456
H	-4.737358	-2.198981	1.061678
H	-5.498189	-1.648175	-0.431190
H	-2.747796	1.841807	-1.028042
H	0.589196	0.729308	2.424738
H	1.378963	-2.135734	2.428516
H	1.599166	-0.960981	3.719028
H	-2.240749	3.410766	-2.594993
H	-1.005314	2.866109	-3.734205
H	-2.679235	2.934161	-4.238152
H	-1.942964	-0.766504	-3.658767
H	-2.738169	0.320635	-4.794009
H	-1.016886	0.457707	-4.516966
H	0.899465	0.888437	-0.962626
H	2.453742	1.704834	-0.832772
H	1.079986	2.235739	0.145196
H	4.554943	1.364240	0.208563
H	5.332487	0.012475	0.998337
H	4.688903	-1.461714	-2.909444

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	1.339577
O1	C12	1.429632
O2	C10	1.209742
O3	C18	1.215082
C4	C8	1.511548
C4	C6	1.512805
C4	C5	1.494479
C4	C7	1.509202
C5	H23	1.083874
C5	C6	1.539709
C5	C9	1.474400
C6	C10	1.469520
C6	H24	1.083428
C7	H25	1.085196
C7	H26	1.091427
C7	H27	1.091224
C8	H29	1.091664
C8	H30	1.091535
C8	H28	1.090611
C9	H31	1.083856
C9	C11	1.338623
C11	C14	1.498782
C11	C13	1.499175
C12	C15	1.522473
C12	H32	1.092177
C12	C16	1.510408
C13	H35	1.089712
C13	H37	1.093165
C13	H36	1.093009
C14	H39	1.093235
C14	H38	1.087863
C14	H40	1.092260
C15	C18	1.507827
C15	H34	1.090017
C15	H33	1.092326
C16	C19	1.481445
C16	C17	1.341731
C17	C18	1.464435
C17	C20	1.499550
C19	H43	1.090990
C19	H41	1.092837
C19	H42	1.088099
C20	H45	1.092346
C20	H44	1.092682
C20	C21	1.457932
C21	C22	1.202076
C22	H46	1.066909

Solvation input


CPCM Dielectric	-0.03826466Eh
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	-964.16075310	Eh
Nuclear Repulsion	1783.59251996	Eh
Electronic Energy	-2747.75327306	Eh
One Electron Energy	-4852.12914119	Eh
Two Electron Energy	2104.37586813	Eh
Potential Energy	-1923.92540557	Eh
Kinetic Energy	959.76465247	Eh
Virial Ratio	2.00458039
Dispersion correction	-0.021966469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.97218	21.25584	-1.71634
y	6.24668	-5.84618	0.40049
z	-16.49466	15.13018	-1.36449
μ [Debye]			5.66545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1607531	Eh
Final Single Point Energy	-964.18271957
CPCM Dielectric	-0.03826466	Eh
Nuclear Repulsion	1783.59251996	Eh
Dispersion correction	-0.021966469	Eh

Report data

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