Prallethrin_RS_CONF88_octanol

Title:	Prallethrin_RS_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462649
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF88_octanol
O	-0.546912	-0.058003	1.294512
O	-1.783675	-1.317954	2.654446
O	3.045938	-2.086294	0.096852
C	-2.976941	0.641335	-0.306678
C	-2.580337	-0.705154	-0.820113
C	-2.782153	-0.496226	0.680243
C	-2.044590	1.827374	-0.377961
C	-4.424362	1.035357	-0.499524
C	-1.244435	-1.045582	-1.377627
C	-1.677858	-0.663205	1.642251
C	-0.729094	-0.576925	-2.516285
C	0.637077	-0.324853	2.057188
C	0.609764	-1.040617	-3.005385
C	-1.411211	0.422752	-3.397167
C	1.256188	-1.668376	1.690108
C	1.633960	0.701364	1.578192
C	2.593140	0.142047	0.829427
C	2.393274	-1.311591	0.760903
C	1.448739	2.134766	1.897799
C	3.693358	0.842457	0.090642
C	3.171413	1.594385	-1.044334
C	2.701470	2.212988	-1.961536
H	-3.394599	-1.279921	-1.256900
H	-3.698219	-0.916750	1.078578
H	-2.328099	2.451630	-1.227527
H	-2.132412	2.448093	0.515923
H	-0.999848	1.561206	-0.508454
H	-4.571089	1.487322	-1.483035
H	-5.096182	0.179035	-0.425807
H	-4.735237	1.766068	0.250126
H	-0.673411	-1.797414	-0.839972
H	0.428934	-0.221862	3.123865
H	0.562743	-2.373721	1.231853
H	1.670833	-2.156418	2.575501
H	1.092677	-1.723139	-2.305629
H	0.522456	-1.550117	-3.968599
H	1.282405	-0.193208	-3.163028
H	-1.493801	0.036604	-4.416712
H	-2.412825	0.683096	-3.059929
H	-0.826160	1.343634	-3.467236
H	0.543747	2.522424	1.425425
H	2.284568	2.748839	1.570499
H	1.321142	2.269279	2.973299
H	4.228086	1.521834	0.758997
H	4.428641	0.115055	-0.260337
H	2.295732	2.745814	-2.791719

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	1.328996
O1	C12	1.433427
O2	C10	1.210137
O3	C18	1.211239
C4	C7	1.510314
C4	C8	1.512439
C4	C5	1.494638
C4	C6	1.518552
C5	C6	1.528218
C5	C9	1.487060
C5	H23	1.088192
C6	H24	1.083830
C6	C10	1.474045
C7	H27	1.085983
C7	H26	1.091803
C7	H25	1.091712
C8	H29	1.090900
C8	H30	1.092043
C8	H28	1.092289
C9	C11	1.334825
C9	H31	1.086459
C11	C14	1.496860
C11	C13	1.498923
C12	H32	1.091664
C12	C15	1.524172
C12	C16	1.508753
C13	H35	1.090275
C13	H36	1.093158
C13	H37	1.093343
C14	H40	1.093260
C14	H39	1.088457
C14	H38	1.093345
C15	C18	1.511186
C15	H34	1.092720
C15	H33	1.090126
C16	C17	1.339220
C16	C19	1.480235
C17	C20	1.498952
C17	C18	1.468913
C19	H41	1.091983
C19	H43	1.091364
C19	H42	1.087576
C20	C21	1.458078
C20	H44	1.092788
C20	H45	1.092218
C21	C22	1.201988
C22	H46	1.066645

Solvation input


CPCM Dielectric	-0.03328605Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16519182	Eh
Nuclear Repulsion	1897.76684648	Eh
Electronic Energy	-2861.93203829	Eh
One Electron Energy	-5080.48628505	Eh
Two Electron Energy	2218.55424676	Eh
Potential Energy	-1923.94358430	Eh
Kinetic Energy	959.77839248	Eh
Virial Ratio	2.00457064
Dispersion correction	-0.027599485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18104	10.62210	-0.55894
y	10.81400	-8.70588	2.10812
z	-12.91192	12.90286	-0.00906
μ [Debye]			5.54360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16519182	Eh
Final Single Point Energy	-964.1927913
CPCM Dielectric	-0.03328605	Eh
Nuclear Repulsion	1897.76684648	Eh
Dispersion correction	-0.027599485	Eh

Report data

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