Allethrin_RR_CONF15_gas

Title:	Allethrin_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453474
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_RR_CONF15_gas
O	-0.065225	-0.362320	0.078019
O	0.953307	0.469937	-1.740488
O	-4.190870	-2.439414	0.342059
C	2.768675	1.780382	0.483021
C	3.483063	0.660298	-0.192159
C	2.091357	0.423559	0.361504
C	3.168957	2.170643	1.885678
C	2.299150	2.949975	-0.347873
C	4.656921	-0.018454	0.412204
C	0.966090	0.198987	-0.567439
C	5.047378	-1.262753	0.132781
C	-1.249131	-0.689153	-0.651737
C	6.267567	-1.858548	0.765440
C	4.318754	-2.158269	-0.821301
C	-1.865645	-1.965205	-0.105790
C	-2.313832	0.361423	-0.462888
C	-3.495735	-0.167922	-0.082702
C	-3.333111	-1.632562	0.089901
C	-1.992689	1.784617	-0.742441
C	-4.736083	0.562188	0.117476
C	-5.910693	0.052598	0.498276
C	-7.143478	0.870073	0.678723
H	3.500686	0.737038	-1.276417
H	2.028791	-0.137607	1.286745
H	2.339105	2.661391	2.396883
H	3.466421	1.314340	2.490820
H	4.005714	2.872113	1.867349
H	2.068455	2.675123	-1.374173
H	1.408876	3.409605	0.087323
H	3.078581	3.713499	-0.376953
H	5.252956	0.561114	1.110948
H	-1.005839	-0.778106	-1.714406
H	6.743732	-1.172325	1.464681
H	6.021427	-2.774963	1.307519
H	7.007276	-2.133875	0.009570
H	3.439126	-1.691578	-1.260251
H	4.975424	-2.467959	-1.638336
H	3.996971	-3.075023	-0.320324
H	-1.431324	-2.221594	0.863154
H	-1.743306	-2.830912	-0.756595
H	-2.866763	2.429982	-0.699126
H	-1.533986	1.890451	-1.726812
H	-1.267605	2.164309	-0.018374
H	-4.688142	1.631717	-0.065726
H	-6.000649	-1.008628	0.689777
H	-6.975889	1.924819	0.460168
H	-7.945833	0.513292	0.029061
H	-7.518167	0.792083	1.701838

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	1.428635
O1	C10	1.339885
O2	C10	1.204002
O3	C18	1.204302
C4	C6	1.521346
C4	C7	1.509959
C4	C8	1.509565
C4	C5	1.490237
C5	C6	1.516388
C5	H23	1.087113
C5	C9	1.484554
C6	H24	1.083925
C6	C10	1.476345
C7	H26	1.089925
C7	H25	1.091246
C7	H27	1.092043
C8	H29	1.092357
C8	H30	1.091479
C8	H28	1.087224
C9	C11	1.333722
C9	H31	1.086002
C11	C13	1.498029
C11	C14	1.497703
C12	C16	1.507635
C12	H32	1.093787
C12	C15	1.518702
C13	H34	1.092818
C13	H33	1.089299
C13	H35	1.092847
C14	H37	1.093009
C14	H36	1.088220
C14	H38	1.093142
C15	H40	1.089937
C15	C18	1.517367
C15	H39	1.092347
C16	C19	1.485518
C16	C17	1.349682
C17	C18	1.483714
C17	C20	1.453133
C19	H43	1.092788
C19	H42	1.091144
C19	H41	1.087372
C20	H44	1.086165
C20	C21	1.335814
C21	H45	1.082112
C21	C22	1.490163
C22	H46	1.090111
C22	H48	1.092355
C22	H47	1.092304

Total SCF energy

	Value	Units
Total Energy	-965.41428948	Eh
Nuclear Repulsion	1775.81345307	Eh
Electronic Energy	-2741.22774255	Eh
One Electron Energy	-4837.78326581	Eh
Two Electron Energy	2096.55552326	Eh
Potential Energy	-1926.44867820	Eh
Kinetic Energy	961.03438872	Eh
Virial Ratio	2.00455749
Dispersion correction	-0.021908962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.29527	-14.42433	0.87094
y	8.68798	-7.89370	0.79429
z	4.16766	-3.82699	0.34066
μ [Debye]			3.11874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41428948	Eh
Final Single Point Energy	-965.43619844
Nuclear Repulsion	1775.81345307	Eh
Dispersion correction	-0.021908962	Eh

Report data

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