Prallethrin_RR_CONF87_water

Title:	Prallethrin_RR_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409799
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_RR_CONF87_water
O	0.132959	-0.886167	-0.290433
O	-0.387408	-2.784457	0.774678
O	3.893390	0.542292	-2.437490
C	-2.230606	0.218226	1.411553
C	-2.549947	0.147947	-0.052948
C	-2.016428	-1.081784	0.651899
C	-1.059055	1.060406	1.853666
C	-3.354668	0.206958	2.419123
C	-3.937528	0.129075	-0.561387
C	-0.690075	-1.673984	0.396193
C	-4.455141	0.944464	-1.486211
C	1.458852	-1.330356	-0.600499
C	-5.885387	0.807634	-1.915850
C	-3.710911	2.052508	-2.166256
C	1.893407	-0.736747	-1.933085
C	2.445090	-0.796888	0.409605
C	3.410528	-0.076341	-0.179934
C	3.176025	-0.005454	-1.624302
C	2.309114	-1.098305	1.853434
C	4.577074	0.592422	0.483154
C	4.162971	1.740435	1.281358
C	3.804409	2.669180	1.954760
H	-1.830662	0.659612	-0.682249
H	-2.747971	-1.848318	0.884883
H	-0.582309	0.635961	2.739810
H	-1.411939	2.058228	2.121169
H	-0.298338	1.183673	1.085967
H	-2.989088	-0.120428	3.394061
H	-4.172003	-0.454314	2.135264
H	-3.765892	1.210964	2.541286
H	-4.590760	-0.626813	-0.134303
H	1.491551	-2.421388	-0.616211
H	1.156365	-0.032258	-2.324173
H	2.057729	-1.494379	-2.699613
H	-6.395513	-0.006216	-1.400729
H	-6.441132	1.729549	-1.725589
H	-5.955395	0.623567	-2.991124
H	-2.675188	2.151314	-1.848392
H	-3.715304	1.912699	-3.250095
H	-4.204266	3.009875	-1.980625
H	3.181349	-0.785018	2.423652
H	2.157318	-2.166777	2.011602
H	1.438763	-0.588023	2.273952
H	5.105776	-0.118030	1.124179
H	5.295767	0.916261	-0.273003
H	3.505759	3.503979	2.548257

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	1.432284
O1	C10	1.330224
O2	C10	1.211614
O3	C18	1.214872
C4	C6	1.520846
C4	C8	1.509583
C4	C5	1.500560
C4	C7	1.509060
C5	C6	1.514493
C5	C9	1.477920
C5	H23	1.084063
C6	H24	1.084901
C6	C10	1.474889
C7	H25	1.092104
C7	H26	1.091666
C7	H27	1.087772
C8	H28	1.091483
C8	H29	1.088987
C8	H30	1.091814
C9	H31	1.086499
C9	C11	1.337192
C11	C13	1.499639
C11	C14	1.498032
C12	C16	1.509160
C12	H32	1.091635
C12	C15	1.522168
C13	H37	1.093159
C13	H36	1.093151
C13	H35	1.089922
C14	H39	1.092828
C14	H38	1.087898
C14	H40	1.092890
C15	H34	1.090217
C15	C18	1.508392
C15	H33	1.092010
C16	C19	1.481210
C16	C17	1.341199
C17	C20	1.499253
C17	C18	1.464997
C19	H42	1.090730
C19	H41	1.088160
C19	H43	1.093039
C20	H44	1.093243
C20	C21	1.458268
C20	H45	1.092321
C21	C22	1.201917
C22	H46	1.066921

Solvation input


CPCM Dielectric	-0.03971727Eh
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	-964.16182084	Eh
Nuclear Repulsion	1786.71751116	Eh
Electronic Energy	-2750.87933200	Eh
One Electron Energy	-4857.77181376	Eh
Two Electron Energy	2106.89248176	Eh
Potential Energy	-1923.92771250	Eh
Kinetic Energy	959.76589166	Eh
Virial Ratio	2.00458021
Dispersion correction	-0.022662296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.68278	23.38691	-1.29588
y	8.01752	-7.82771	0.18981
z	4.95982	-3.91955	1.04027
μ [Debye]			4.25133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16182084	Eh
Final Single Point Energy	-964.18448314
CPCM Dielectric	-0.03971727	Eh
Nuclear Repulsion	1786.71751116	Eh
Dispersion correction	-0.022662296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License