Prallethrin_RR_CONF18_water

Title:	Prallethrin_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416640
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_CONF18_water
O	0.261438	-1.081103	-0.154374
O	-0.677638	-0.754310	1.855516
O	4.816311	-1.392987	-1.051713
C	-3.253082	-1.808902	0.365484
C	-3.284973	-0.328948	0.503928
C	-2.050210	-0.992186	-0.088838
C	-3.174264	-2.663181	1.606420
C	-4.034474	-2.458680	-0.750716
C	-4.133685	0.547877	-0.341840
C	-0.789281	-0.933763	0.663536
C	-3.850218	1.821062	-0.629903
C	1.581634	-0.916962	0.364902
C	-4.767142	2.657385	-1.467152
C	-2.610186	2.515167	-0.158445
C	2.555088	-1.873800	-0.307283
C	2.108744	0.459903	0.047064
C	3.335002	0.398046	-0.493667
C	3.730936	-1.001221	-0.670750
C	1.329206	1.673903	0.380423
C	4.231111	1.545346	-0.855905
C	4.712443	2.257151	0.322077
C	5.090751	2.839169	1.304004
H	-3.127479	0.027148	1.518939
H	-1.934549	-0.916389	-1.163734
H	-2.704273	-2.157870	2.446912
H	-2.623415	-3.585359	1.412766
H	-4.182010	-2.943403	1.918434
H	-5.072166	-2.615475	-0.449791
H	-3.611130	-3.434637	-0.993781
H	-4.038079	-1.863821	-1.663854
H	-5.055454	0.121827	-0.727392
H	1.580273	-1.061834	1.447261
H	2.130605	-2.288270	-1.225297
H	2.854817	-2.708879	0.325009
H	-5.651101	2.106050	-1.786835
H	-5.099383	3.542483	-0.918773
H	-4.253974	3.023198	-2.360138
H	-2.014520	2.856669	-1.009157
H	-2.864678	3.410343	0.414717
H	-1.974353	1.890133	0.466116
H	0.363184	1.666651	-0.129620
H	1.846686	2.588707	0.099998
H	1.119854	1.711355	1.451562
H	5.086054	1.179539	-1.428662
H	3.703757	2.244980	-1.509212
H	5.424286	3.357024	2.174911

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	1.339663
O1	C12	1.428113
O2	C10	1.210572
O3	C18	1.215176
C4	C7	1.508618
C4	C5	1.486757
C4	C8	1.509532
C4	C6	1.523264
C5	H23	1.087132
C5	C6	1.521807
C5	C9	1.484742
C6	H24	1.083755
C6	C10	1.469497
C7	H25	1.087501
C7	H26	1.091489
C7	H27	1.091526
C8	H29	1.091235
C8	H30	1.089812
C8	H28	1.091762
C9	H31	1.086198
C9	C11	1.335790
C11	C14	1.497242
C11	C13	1.497054
C12	C16	1.508185
C12	H32	1.092012
C12	C15	1.521507
C13	H37	1.092971
C13	H36	1.092933
C13	H35	1.089748
C14	H39	1.092987
C14	H40	1.088590
C14	H38	1.093230
C15	H33	1.093033
C15	C18	1.508682
C15	H34	1.089490
C16	C19	1.480744
C16	C17	1.341613
C17	C18	1.464947
C17	C20	1.500175
C19	H43	1.092048
C19	H42	1.087791
C19	H41	1.092426
C20	C21	1.458077
C20	H45	1.092886
C20	H44	1.092151
C21	C22	1.202515
C22	H46	1.066723

Solvation input


CPCM Dielectric	-0.03769691Eh
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	-964.16228791	Eh
Nuclear Repulsion	1771.26663599	Eh
Electronic Energy	-2735.42892390	Eh
One Electron Energy	-4826.95926190	Eh
Two Electron Energy	2091.53033800	Eh
Potential Energy	-1923.93200066	Eh
Kinetic Energy	959.76971275	Eh
Virial Ratio	2.00457670
Dispersion correction	-0.022485605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.22777	25.91224	-2.31553
y	5.76443	-4.90378	0.86065
z	-2.04156	1.46222	-0.57933
μ [Debye]			6.44938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16228791	Eh
Final Single Point Energy	-964.18477351
CPCM Dielectric	-0.03769691	Eh
Nuclear Repulsion	1771.26663599	Eh
Dispersion correction	-0.022485605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License