Allethrin_RS_CONF9_gas

Title:	Allethrin_RS_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453684
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF9_gas
O	0.073063	1.591348	1.267009
O	0.233618	0.752940	-0.797875
O	-4.194116	1.503309	-0.849826
C	3.266138	1.292683	-0.626704
C	3.061666	0.013556	0.115046
C	2.212511	1.251250	0.456316
C	2.907818	1.424736	-2.087080
C	4.503925	2.083615	-0.265163
C	2.448079	-1.186499	-0.492750
C	0.762134	1.174571	0.197491
C	2.223388	-2.343152	0.135890
C	-1.341644	1.409375	1.288455
C	2.546896	-2.601053	1.576905
C	1.587742	-3.496501	-0.580693
C	-2.164187	2.210200	0.281861
C	-1.785333	-0.021553	1.101801
C	-2.877236	-0.105799	0.332049
C	-3.227721	1.229567	-0.185727
C	-1.076965	-1.134797	1.781760
C	-3.673813	-1.321385	0.000088
C	-3.054196	-2.233779	-1.020443
C	-1.888311	-2.065872	-1.629127
H	3.807549	-0.194859	0.875140
H	2.468120	1.745537	1.386414
H	2.757386	2.475064	-2.341415
H	3.732887	1.054621	-2.698340
H	2.007116	0.891848	-2.372454
H	4.764784	1.981668	0.789220
H	5.359272	1.741687	-0.850442
H	4.363045	3.145990	-0.470939
H	2.158537	-1.117962	-1.534228
H	-1.598276	1.715685	2.306825
H	3.291282	-3.396010	1.670350
H	1.660282	-2.947644	2.114245
H	2.923883	-1.726219	2.102471
H	1.410444	-3.277185	-1.632511
H	0.624272	-3.749568	-0.129925
H	2.209185	-4.393612	-0.521482
H	-1.575388	2.525705	-0.579543
H	-2.620033	3.103174	0.709947
H	-0.132112	-1.349181	1.275287
H	-0.838048	-0.885727	2.817284
H	-1.663097	-2.051864	1.767561
H	-4.657169	-1.008312	-0.363015
H	-3.870393	-1.899424	0.910015
H	-3.653279	-3.106092	-1.264351
H	-1.540662	-2.786549	-2.357130
H	-1.246923	-1.215120	-1.441267

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	1.338802
O1	C12	1.426524
O2	C10	1.203269
O3	C18	1.204110
C4	C5	1.492705
C4	C6	1.511549
C4	C8	1.512747
C4	C7	1.509480
C5	C6	1.539291
C5	C9	1.478525
C5	H23	1.085136
C6	C10	1.475284
C6	H24	1.083853
C7	H26	1.091496
C7	H25	1.091103
C7	H27	1.084745
C8	H30	1.091252
C8	H28	1.090946
C8	H29	1.091368
C9	C11	1.335485
C9	H31	1.083147
C11	C13	1.499231
C11	C14	1.499250
C12	H32	1.093967
C12	C16	1.509720
C12	C15	1.526804
C13	H35	1.087968
C13	H34	1.093135
C13	H33	1.093069
C14	H36	1.088970
C14	H38	1.092934
C14	H37	1.093393
C15	H39	1.090066
C15	C18	1.520324
C15	H40	1.090163
C16	C17	1.338607
C16	C19	1.484399
C17	C18	1.474495
C17	C20	1.490766
C19	H42	1.091525
C19	H43	1.088469
C19	H41	1.093262
C20	H45	1.095783
C20	C21	1.502622
C20	H44	1.094005
C21	C22	1.325887
C21	H46	1.085966
C22	H48	1.081873
C22	H47	1.081769

Total SCF energy

	Value	Units
Total Energy	-965.39995280	Eh
Nuclear Repulsion	1918.39103106	Eh
Electronic Energy	-2883.79098386	Eh
One Electron Energy	-5123.13810302	Eh
Two Electron Energy	2239.34711915	Eh
Potential Energy	-1926.44373307	Eh
Kinetic Energy	961.04378027	Eh
Virial Ratio	2.00453275
Dispersion correction	-0.027720809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92449	-16.41156	1.51293
y	-13.24134	12.75567	-0.48567
z	0.26143	1.06425	1.32568
μ [Debye]			5.25990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.3999528	Eh
Final Single Point Energy	-965.42767361
Nuclear Repulsion	1918.39103106	Eh
Dispersion correction	-0.027720809	Eh

Report data

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