Prallethrin_RS_CONF11_water

Title:	Prallethrin_RS_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409705
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_CONF11_water
O	-0.641212	-0.005912	1.074997
O	-1.801090	-1.554964	2.177306
O	3.216989	-2.150161	0.110862
C	-3.268724	0.963614	-0.126331
C	-2.679198	-0.036900	-1.057939
C	-2.871431	-0.396503	0.422713
C	-2.526165	2.224372	0.240876
C	-4.762856	1.178517	-0.207027
C	-1.342748	0.139215	-1.680371
C	-1.743322	-0.703178	1.313811
C	-0.584172	-0.851997	-2.154464
C	0.563680	-0.382957	1.749720
C	0.734811	-0.578941	-2.809876
C	-0.973795	-2.295579	-2.068959
C	1.129045	-1.717539	1.271878
C	1.588485	0.643642	1.345757
C	2.626891	0.087649	0.706214
C	2.441473	-1.362310	0.614869
C	1.382300	2.080870	1.639677
C	3.818425	0.794399	0.133886
C	3.445547	1.693245	-0.951751
C	3.108055	2.434776	-1.835856
H	-3.397520	-0.559697	-1.683871
H	-3.706523	-1.056938	0.624308
H	-2.812844	3.021833	-0.447198
H	-2.798062	2.550080	1.246434
H	-1.444254	2.139083	0.201102
H	-5.159562	1.533743	0.745741
H	-4.999125	1.926962	-0.965563
H	-5.292276	0.261714	-0.468485
H	-0.975074	1.156395	-1.779042
H	0.404267	-0.360279	2.830884
H	0.483966	-2.226079	0.552549
H	1.301159	-2.411210	2.095894
H	0.954293	0.487262	-2.865047
H	1.548981	-1.065014	-2.265277
H	0.761330	-0.983310	-3.825109
H	-1.798834	-2.475751	-1.381279
H	-1.270609	-2.676341	-3.050398
H	-0.127295	-2.906362	-1.746558
H	0.892426	2.216113	2.604443
H	0.736270	2.536151	0.884657
H	2.319650	2.635088	1.643300
H	4.326550	1.368831	0.913466
H	4.543799	0.064015	-0.230951
H	2.825437	3.097163	-2.623018

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	1.325843
O1	C12	1.431495
O2	C10	1.214290
O3	C18	1.214972
C4	C8	1.511663
C4	C7	1.508557
C4	C5	1.488779
C4	C6	1.519608
C5	C6	1.535773
C5	H23	1.086782
C5	C9	1.484768
C6	H24	1.083602
C6	C10	1.469944
C7	H26	1.091403
C7	H27	1.085996
C7	H25	1.091593
C8	H28	1.091480
C8	H29	1.091499
C8	H30	1.090492
C9	H31	1.086083
C9	C11	1.335179
C11	C14	1.497680
C11	C13	1.497945
C12	H32	1.093088
C12	C15	1.526132
C12	C16	1.505761
C13	H35	1.089956
C13	H36	1.093493
C13	H37	1.093122
C14	H38	1.089062
C14	H40	1.092502
C14	H39	1.093755
C15	H33	1.091867
C15	H34	1.090782
C15	C18	1.510071
C16	C19	1.481393
C16	C17	1.340310
C17	C18	1.464618
C17	C20	1.498936
C19	H41	1.090431
C19	H43	1.088942
C19	H42	1.093019
C20	H44	1.093576
C20	C21	1.457933
C20	H45	1.092124
C21	C22	1.202252
C22	H46	1.066890

Solvation input


CPCM Dielectric	-0.04025697Eh
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	-964.15756194	Eh
Nuclear Repulsion	1901.71091337	Eh
Electronic Energy	-2865.86847531	Eh
One Electron Energy	-5088.22459918	Eh
Two Electron Energy	2222.35612387	Eh
Potential Energy	-1923.93899011	Eh
Kinetic Energy	959.78142817	Eh
Virial Ratio	2.00455951
Dispersion correction	-0.027944452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.93671	11.04034	-0.89637
y	8.00879	-5.77831	2.23049
z	-8.62915	8.70394	0.07478
μ [Debye]			6.11308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15756194	Eh
Final Single Point Energy	-964.18550639
CPCM Dielectric	-0.04025697	Eh
Nuclear Repulsion	1901.71091337	Eh
Dispersion correction	-0.027944452	Eh

Report data

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