Prallethrin_RS_CONF62_water

Title:	Prallethrin_RS_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409681
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_CONF62_water
O	0.288890	-0.515983	0.635501
O	-1.394835	0.912685	1.017573
O	4.105159	-1.004139	3.192839
C	-3.130683	-1.360927	-0.258478
C	-2.775211	-0.488240	-1.420444
C	-1.679960	-0.960173	-0.465262
C	-3.940855	-0.809947	0.887684
C	-3.429255	-2.811444	-0.552910
C	-3.200629	0.921594	-1.545607
C	-0.962965	-0.070991	0.462223
C	-3.879936	1.413729	-2.587828
C	1.183224	0.172910	1.508952
C	-4.243982	2.866489	-2.653020
C	-4.317854	0.601073	-3.772460
C	1.775536	-0.766598	2.550769
C	2.362195	0.670868	0.715429
C	3.523365	0.289452	1.267985
C	3.265461	-0.551971	2.439620
C	2.158038	1.492288	-0.499178
C	4.908433	0.621209	0.799649
C	5.290321	-0.166879	-0.366233
C	5.596643	-0.815516	-1.331104
H	-2.713387	-1.015829	-2.365894
H	-1.051052	-1.744121	-0.869229
H	-4.999508	-0.996398	0.698542
H	-3.683835	-1.313373	1.821421
H	-3.825218	0.259356	1.039977
H	-2.833513	-3.187235	-1.385458
H	-3.221000	-3.437677	0.316720
H	-4.481949	-2.940395	-0.811761
H	-2.946142	1.604487	-0.744491
H	0.677307	1.019507	1.977289
H	1.550851	-1.809699	2.315936
H	1.420067	-0.573048	3.562679
H	-3.858214	3.324526	-3.567714
H	-5.328789	2.997969	-2.678847
H	-3.854712	3.429284	-1.804832
H	-4.410075	-0.462360	-3.558739
H	-5.287250	0.946402	-4.135878
H	-3.617830	0.711580	-4.605041
H	1.790875	0.870278	-1.319030
H	3.075887	1.972870	-0.832781
H	1.402995	2.260907	-0.325657
H	4.983463	1.683569	0.554902
H	5.624215	0.440723	1.605044
H	5.858239	-1.385964	-2.193878

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	1.427348
O1	C10	1.339845
O2	C10	1.209357
O3	C18	1.215273
C4	C6	1.519197
C4	C7	1.507861
C4	C8	1.509912
C4	C5	1.496031
C5	C6	1.527962
C5	H23	1.084457
C5	C9	1.477930
C6	C10	1.471379
C6	H24	1.083185
C7	H26	1.091495
C7	H25	1.091460
C7	H27	1.086266
C8	H28	1.090534
C8	H30	1.091694
C8	H29	1.091693
C9	H31	1.083002
C9	C11	1.337864
C11	C13	1.499097
C11	C14	1.501844
C12	C16	1.505860
C12	H32	1.091796
C12	C15	1.522791
C13	H37	1.089813
C13	H35	1.093289
C13	H36	1.093051
C14	H38	1.088610
C14	H40	1.093360
C14	H39	1.091354
C15	C18	1.509402
C15	H34	1.089854
C15	H33	1.092561
C16	C17	1.341310
C16	C19	1.480433
C17	C20	1.499271
C17	C18	1.465345
C19	H42	1.088438
C19	H43	1.091318
C19	H41	1.092640
C20	H45	1.092511
C20	H44	1.092767
C20	C21	1.458150
C21	C22	1.202306
C22	H46	1.066875

Solvation input


CPCM Dielectric	-0.03838680Eh
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	-964.15969445	Eh
Nuclear Repulsion	1746.88214409	Eh
Electronic Energy	-2711.04183855	Eh
One Electron Energy	-4778.58613404	Eh
Two Electron Energy	2067.54429550	Eh
Potential Energy	-1923.92167701	Eh
Kinetic Energy	959.76198256	Eh
Virial Ratio	2.00458209
Dispersion correction	-0.021002615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84811	26.35140	-1.49671
y	2.78832	-2.50428	0.28404
z	-16.32949	14.40147	-1.92802
μ [Debye]			6.24584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15969445	Eh
Final Single Point Energy	-964.18069707
CPCM Dielectric	-0.0383868	Eh
Nuclear Repulsion	1746.88214409	Eh
Dispersion correction	-0.021002615	Eh

Report data

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