Prallethrin_RS_CONF84_water

Title:	Prallethrin_RS_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416488
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_CONF84_water
O	-0.472863	-0.431273	0.859951
O	-1.564567	-0.204792	2.797824
O	3.834674	-1.530101	-0.190001
C	-2.861256	0.815906	-0.485247
C	-3.052054	-0.662890	-0.561840
C	-2.786905	-0.014408	0.790375
C	-1.641330	1.495965	-1.059042
C	-4.102334	1.670201	-0.595153
C	-2.096877	-1.617323	-1.183238
C	-1.564645	-0.220387	1.584785
C	-1.774563	-1.659843	-2.478035
C	0.779894	-0.717880	1.485836
C	-0.823090	-2.693595	-3.000154
C	-2.307795	-0.712291	-3.507186
C	1.559879	-1.710295	0.633967
C	1.637570	0.522145	1.528087
C	2.818674	0.324641	0.924161
C	2.881138	-1.031569	0.374283
C	1.163191	1.760652	2.187863
C	3.943951	1.306406	0.789334
C	3.613787	2.393194	-0.124310
C	3.328894	3.289700	-0.872686
H	-4.091736	-0.971907	-0.648902
H	-3.651343	0.073999	1.437573
H	-1.902947	1.949766	-2.016129
H	-1.301806	2.301433	-0.404296
H	-0.803541	0.828700	-1.237637
H	-4.972738	1.186874	-0.150158
H	-3.961187	2.631266	-0.096974
H	-4.332225	1.870961	-1.643689
H	-1.679065	-2.379447	-0.531969
H	0.617901	-1.095646	2.497329
H	1.061427	-1.907181	-0.318493
H	1.707650	-2.670905	1.127920
H	0.047667	-2.221360	-3.462351
H	-0.467030	-3.359398	-2.214172
H	-1.290328	-3.304588	-3.776492
H	-1.501150	-0.124519	-3.952389
H	-2.769603	-1.268081	-4.327349
H	-3.051539	-0.021804	-3.114212
H	0.735107	1.539647	3.166185
H	0.374477	2.230063	1.593873
H	1.959858	2.491051	2.315430
H	4.199219	1.724251	1.766491
H	4.840263	0.794757	0.432175
H	3.070316	4.082298	-1.538142

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	1.429432
O1	C10	1.327345
O2	C10	1.213139
O3	C18	1.214982
C4	C6	1.523864
C4	C7	1.509947
C4	C8	1.510687
C4	C5	1.493020
C5	C9	1.486419
C5	H23	1.088122
C5	C6	1.522931
C6	H24	1.083482
C6	C10	1.472221
C7	H27	1.085831
C7	H25	1.091052
C7	H26	1.092130
C8	H30	1.092054
C8	H29	1.091673
C8	H28	1.090518
C9	H31	1.086071
C9	C11	1.334988
C11	C13	1.498850
C11	C14	1.497112
C12	C16	1.508329
C12	C15	1.522808
C12	H32	1.091818
C13	H37	1.092852
C13	H35	1.093092
C13	H36	1.089881
C14	H38	1.092867
C14	H39	1.093086
C14	H40	1.088281
C15	H34	1.090228
C15	H33	1.092885
C15	C18	1.507922
C16	C19	1.481297
C16	C17	1.341172
C17	C18	1.464778
C17	C20	1.499430
C19	H42	1.093271
C19	H43	1.088317
C19	H41	1.090510
C20	C21	1.457691
C20	H45	1.092118
C20	H44	1.092974
C21	C22	1.202062
C22	H46	1.066727

Solvation input


CPCM Dielectric	-0.03921057Eh
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	-964.15650580	Eh
Nuclear Repulsion	1849.98619362	Eh
Electronic Energy	-2814.14269942	Eh
One Electron Energy	-4984.45533337	Eh
Two Electron Energy	2170.31263394	Eh
Potential Energy	-1923.93380335	Eh
Kinetic Energy	959.77729754	Eh
Virial Ratio	2.00456273
Dispersion correction	-0.025416167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.77687	14.34303	-1.43384
y	4.05887	-3.18831	0.87056
z	-13.91697	13.55711	-0.35986
μ [Debye]			4.36071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1565058	Eh
Final Single Point Energy	-964.18192197
CPCM Dielectric	-0.03921057	Eh
Nuclear Repulsion	1849.98619362	Eh
Dispersion correction	-0.025416167	Eh

Report data

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