Prallethrin_RS_CONF91_water

Title:	Prallethrin_RS_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409667
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_CONF91_water
O	-0.522992	-0.296535	0.968126
O	-1.623891	-1.388978	2.565132
O	3.740300	-1.933188	1.626374
C	-3.345745	0.233106	-0.144426
C	-2.659646	-0.790035	-0.989091
C	-2.729431	-0.995584	0.515397
C	-2.754210	1.603110	0.080945
C	-4.855423	0.246228	-0.166427
C	-1.381061	-0.582619	-1.718164
C	-1.592601	-0.915964	1.448486
C	-1.176392	0.301617	-2.697706
C	0.630670	-0.169200	1.801710
C	0.157080	0.400262	-3.375890
C	-2.212563	1.258518	-3.201106
C	1.390139	-1.472117	2.027583
C	1.590581	0.717899	1.055547
C	2.800234	0.152977	0.937140
C	2.789314	-1.181991	1.538201
C	1.168880	2.040391	0.538262
C	4.007034	0.744729	0.274338
C	3.829682	0.852968	-1.168961
C	3.652425	0.945283	-2.354804
H	-3.342673	-1.464592	-1.502112
H	-3.450598	-1.730499	0.853404
H	-3.250231	2.323344	-0.571368
H	-2.922434	1.930810	1.108860
H	-1.689231	1.665203	-0.124097
H	-5.269977	-0.754816	-0.290130
H	-5.258087	0.664205	0.758042
H	-5.216962	0.861111	-0.993500
H	-0.566784	-1.254811	-1.466708
H	0.346257	0.304765	2.745806
H	0.973994	-2.296813	1.444003
H	1.403593	-1.785293	3.071405
H	0.068668	0.223110	-4.450935
H	0.575191	1.404380	-3.262722
H	0.877390	-0.311627	-2.972389
H	-3.191200	1.112769	-2.747915
H	-1.906927	2.293053	-3.025661
H	-2.328136	1.153543	-4.283035
H	2.014907	2.714805	0.411147
H	0.440904	2.512163	1.198415
H	0.693073	1.925613	-0.439959
H	4.212044	1.737665	0.684034
H	4.888269	0.136321	0.489121
H	3.503976	1.022852	-3.408539

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	1.326085
O1	C12	1.428990
O2	C10	1.213103
O3	C18	1.215091
C4	C8	1.509895
C4	C6	1.524758
C4	C5	1.493656
C4	C7	1.509177
C5	C9	1.486388
C5	H23	1.088459
C5	C6	1.520067
C6	H24	1.083712
C6	C10	1.472880
C7	H26	1.091923
C7	H27	1.086314
C7	H25	1.091002
C8	H30	1.092173
C8	H29	1.091552
C8	H28	1.090526
C9	H31	1.085412
C9	C11	1.335390
C11	C14	1.497572
C11	C13	1.499270
C12	C16	1.505036
C12	C15	1.524928
C12	H32	1.094007
C13	H35	1.093125
C13	H37	1.090158
C13	H36	1.093562
C14	H39	1.092912
C14	H40	1.093136
C14	H38	1.088281
C15	C18	1.510417
C15	H34	1.089874
C15	H33	1.092642
C16	C19	1.481351
C16	C17	1.340305
C17	C18	1.464081
C17	C20	1.498614
C19	H41	1.089382
C19	H42	1.090101
C19	H43	1.093838
C20	H44	1.093527
C20	C21	1.458177
C20	H45	1.092185
C21	C22	1.202566
C22	H46	1.066964

Solvation input


CPCM Dielectric	-0.04099515Eh
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	-964.15767733	Eh
Nuclear Repulsion	1864.30764387	Eh
Electronic Energy	-2828.46532120	Eh
One Electron Energy	-5012.99729499	Eh
Two Electron Energy	2184.53197379	Eh
Potential Energy	-1923.93623193	Eh
Kinetic Energy	959.77855460	Eh
Virial Ratio	2.00456264
Dispersion correction	-0.026818239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.13285	15.56387	-1.56898
y	13.64562	-11.15507	2.49055
z	-15.54058	14.24843	-1.29215
μ [Debye]			8.17109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15767733	Eh
Final Single Point Energy	-964.18449557
CPCM Dielectric	-0.04099515	Eh
Nuclear Repulsion	1864.30764387	Eh
Dispersion correction	-0.026818239	Eh

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