Prallethrin_RS_CONF108_water

Title:	Prallethrin_RS_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409706
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_CONF108_water
O	-0.354971	-0.944543	1.209853
O	-1.670153	0.443582	2.377592
O	4.075701	-2.051299	1.611294
C	-3.459059	0.150745	-0.182226
C	-2.525600	-0.779387	-0.924665
C	-2.602973	-0.817400	0.579247
C	-3.141039	1.624246	-0.133108
C	-4.936269	-0.144560	-0.255640
C	-1.320271	-0.306428	-1.656308
C	-1.513817	-0.344650	1.475726
C	-1.338077	0.371611	-2.807249
C	0.820585	-0.610648	1.958934
C	-0.060580	0.763208	-3.485535
C	-2.591714	0.794240	-3.507390
C	1.708504	-1.837662	2.105214
C	1.654288	0.388572	1.194729
C	2.903817	-0.059294	1.000061
C	3.050208	-1.400928	1.570635
C	1.095572	1.692814	0.766812
C	4.032505	0.659728	0.323097
C	3.747125	0.958863	-1.074636
C	3.483596	1.209495	-2.220475
H	-3.025185	-1.623604	-1.394489
H	-3.109160	-1.679071	1.009148
H	-3.559078	2.124694	-1.008117
H	-3.584996	2.087997	0.749462
H	-2.072662	1.837173	-0.120011
H	-5.133733	-1.216899	-0.289111
H	-5.462831	0.263242	0.609621
H	-5.375524	0.302235	-1.150228
H	-0.350706	-0.579463	-1.253158
H	0.541164	-0.198668	2.930602
H	1.340317	-2.675805	1.509470
H	1.793198	-2.182382	3.135839
H	0.021595	1.849960	-3.569880
H	0.814311	0.399487	-2.946585
H	-0.018387	0.370498	-4.504556
H	-2.618086	0.387438	-4.521631
H	-3.497393	0.474349	-2.994894
H	-2.628650	1.881306	-3.613844
H	0.495929	2.139255	1.560294
H	0.437667	1.562532	-0.097373
H	1.873124	2.399374	0.483214
H	4.250474	1.593841	0.848489
H	4.942238	0.058805	0.385355
H	3.258443	1.436960	-3.238149

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	1.331722
O1	C12	1.433367
O2	C10	1.207937
O3	C18	1.215019
C4	C8	1.508225
C4	C6	1.500010
C4	C5	1.512517
C4	C7	1.508229
C5	C9	1.487215
C5	H23	1.087668
C5	C6	1.506381
C6	C10	1.487759
C6	H24	1.087896
C7	H27	1.089467
C7	H25	1.091259
C7	H26	1.091372
C8	H29	1.091900
C8	H28	1.090882
C8	H30	1.092181
C9	H31	1.084958
C9	C11	1.335934
C11	C13	1.498472
C11	C14	1.496803
C12	C15	1.521631
C12	H32	1.091761
C12	C16	1.509142
C13	H36	1.090043
C13	H35	1.093113
C13	H37	1.092888
C14	H38	1.093100
C14	H40	1.092890
C14	H39	1.088686
C15	C18	1.508867
C15	H34	1.090043
C15	H33	1.092225
C16	C17	1.341567
C16	C19	1.482000
C17	C18	1.465253
C17	C20	1.499736
C19	H43	1.088229
C19	H41	1.090181
C19	H42	1.093905
C20	H44	1.093670
C20	C21	1.457594
C20	H45	1.092062
C21	C22	1.202169
C22	H46	1.066815

Solvation input


CPCM Dielectric	-0.03782037Eh
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	-964.15528347	Eh
Nuclear Repulsion	1846.42126880	Eh
Electronic Energy	-2810.57655227	Eh
One Electron Energy	-4977.31929481	Eh
Two Electron Energy	2166.74274253	Eh
Potential Energy	-1923.92300809	Eh
Kinetic Energy	959.76772461	Eh
Virial Ratio	2.00457148
Dispersion correction	-0.026284498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36319	17.83633	-1.52685
y	10.44153	-9.55678	0.88475
z	-16.48988	15.63965	-0.85023
μ [Debye]			4.97892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15528347	Eh
Final Single Point Energy	-964.18156797
CPCM Dielectric	-0.03782037	Eh
Nuclear Repulsion	1846.4212688	Eh
Dispersion correction	-0.026284498	Eh

Report data

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