Allethrin_RS_CONF114_gas

Title:	Allethrin_RS_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453619
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_CONF114_gas
O	-0.048240	0.588526	0.506117
O	1.094361	-0.910820	-0.708968
O	-4.433069	0.537611	1.895289
C	3.340722	1.237594	-0.776144
C	3.593338	0.453364	0.463981
C	2.197986	1.017628	0.196958
C	3.355744	0.558965	-2.124116
C	3.872566	2.651434	-0.821825
C	3.882444	-1.001954	0.440322
C	1.065064	0.111479	-0.077585
C	3.539301	-1.867541	1.393286
C	-1.253894	-0.168535	0.410137
C	2.759855	-1.483729	2.613334
C	3.894878	-3.318875	1.293770
C	-2.074661	-0.010490	1.683795
C	-2.142750	0.359455	-0.690749
C	-3.374703	0.645204	-0.247554
C	-3.454054	0.409372	1.206539
C	-1.642339	0.468481	-2.084447
C	-4.549234	1.120703	-1.032819
C	-5.240537	0.065972	-1.849489
C	-4.887421	-1.205589	-1.972260
H	4.107190	0.997979	1.252847
H	1.925957	1.880443	0.793902
H	2.740602	1.112699	-2.835767
H	4.375403	0.547528	-2.514739
H	2.991918	-0.463622	-2.099118
H	3.854280	3.128544	0.159060
H	4.905967	2.660342	-1.173052
H	3.284936	3.270057	-1.502211
H	4.435409	-1.372592	-0.416873
H	-1.008915	-1.215629	0.211970
H	3.309680	-1.737353	3.523077
H	1.819138	-2.038864	2.655886
H	2.522155	-0.422641	2.653640
H	4.485167	-3.642894	2.154412
H	4.464525	-3.539979	0.392227
H	2.994357	-3.937827	1.280396
H	-1.661435	0.770536	2.325169
H	-2.131184	-0.921040	2.281040
H	-0.833408	1.199116	-2.150305
H	-1.229037	-0.483066	-2.421992
H	-2.427343	0.765948	-2.776281
H	-4.251788	1.937427	-1.699339
H	-5.279133	1.557744	-0.345198
H	-6.120613	0.415094	-2.380676
H	-5.462952	-1.885871	-2.584535
H	-4.027665	-1.621497	-1.463314

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	1.426869
O1	C10	1.344518
O2	C10	1.201914
O3	C18	1.203866
C4	C5	1.488873
C4	C8	1.511254
C4	C6	1.516957
C4	C7	1.509235
C5	H23	1.087639
C5	C6	1.528628
C5	C9	1.483945
C6	H24	1.083878
C6	C10	1.476480
C7	H26	1.091981
C7	H25	1.091544
C7	H27	1.085670
C8	H28	1.090919
C8	H29	1.091493
C8	H30	1.091297
C9	H31	1.085323
C9	C11	1.332339
C11	C14	1.497568
C11	C13	1.497787
C12	C16	1.510228
C12	H32	1.093476
C12	C15	1.523431
C13	H34	1.093130
C13	H33	1.092824
C13	H35	1.088133
C14	H36	1.092764
C14	H37	1.089112
C14	H38	1.092803
C15	C18	1.518810
C15	H40	1.090412
C15	H39	1.091842
C16	C17	1.340068
C16	C19	1.484821
C17	C18	1.475229
C17	C20	1.490726
C19	H43	1.087820
C19	H41	1.092032
C19	H42	1.090961
C20	H45	1.093883
C20	H44	1.095336
C20	C21	1.502434
C21	C22	1.325380
C21	H46	1.085624
C22	H48	1.082213
C22	H47	1.081157

Total SCF energy

	Value	Units
Total Energy	-965.40163632	Eh
Nuclear Repulsion	1831.87201104	Eh
Electronic Energy	-2797.27364736	Eh
One Electron Energy	-4949.96271226	Eh
Two Electron Energy	2152.68906489	Eh
Potential Energy	-1926.44295248	Eh
Kinetic Energy	961.04131616	Eh
Virial Ratio	2.00453708
Dispersion correction	-0.024144864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76646	-15.61189	1.15457
y	-2.92080	3.29148	0.37069
z	-5.96897	5.38732	-0.58166
μ [Debye]			3.41848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40163632	Eh
Final Single Point Energy	-965.42578118
Nuclear Repulsion	1831.87201104	Eh
Dispersion correction	-0.024144864	Eh

Report data

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