Allethrin_RR_CONF8_gas

Title:	Allethrin_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453493
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_CONF8_gas
O	-0.314781	-0.650475	0.076325
O	0.778328	-0.079955	-1.797753
O	-4.644315	-2.219069	0.479997
C	2.746277	1.177769	0.303525
C	3.319845	-0.083524	-0.266581
C	1.924167	-0.102512	0.300608
C	3.229991	1.638480	1.656415
C	2.401675	2.315591	-0.626084
C	4.398848	-0.842768	0.417287
C	0.770585	-0.267151	-0.609061
C	5.703650	-0.622514	0.252281
C	-1.536429	-0.874156	-0.630474
C	6.733463	-1.448640	0.960908
C	6.248172	0.447161	-0.644530
C	-2.288612	-2.045389	-0.023276
C	-2.467382	0.301051	-0.478987
C	-3.692374	-0.066385	-0.049494
C	-3.701754	-1.532037	0.180712
C	-1.988982	1.659784	-0.840368
C	-4.830238	0.814444	0.149727
C	-6.045609	0.463744	0.578385
C	-7.165095	1.430888	0.756836
H	3.347333	-0.111286	-1.352706
H	1.797191	-0.562523	1.274944
H	2.487029	2.278776	2.135044
H	3.443736	0.809422	2.329589
H	4.150647	2.216154	1.552841
H	2.122670	1.982681	-1.622622
H	1.578362	2.912046	-0.226594
H	3.263086	2.979083	-0.725311
H	4.090834	-1.639827	1.087808
H	-1.316619	-1.037127	-1.689217
H	6.282482	-2.199954	1.607907
H	7.381381	-1.965283	0.248515
H	7.384702	-0.821985	1.575277
H	6.899500	1.124183	-0.086191
H	6.862080	0.013193	-1.437905
H	5.469726	1.046074	-1.113255
H	-1.867872	-2.316831	0.947470
H	-2.283868	-2.942572	-0.642083
H	-1.566065	1.662525	-1.846501
H	-1.191324	1.980684	-0.166074
H	-2.775413	2.409299	-0.796999
H	-4.659820	1.862983	-0.076906
H	-6.257742	-0.571589	0.809946
H	-7.523844	1.426108	1.788337
H	-6.873109	2.450485	0.505807
H	-8.018899	1.159819	0.132032

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	1.339668
O1	C12	1.428993
O2	C10	1.203367
O3	C18	1.204162
C4	C7	1.508822
C4	C8	1.509159
C4	C5	1.498286
C4	C6	1.521510
C5	C9	1.486060
C5	H23	1.086827
C5	C6	1.506646
C6	H24	1.084926
C6	C10	1.478295
C7	H27	1.091807
C7	H26	1.089122
C7	H25	1.091356
C8	H29	1.092335
C8	H30	1.091832
C8	H28	1.087088
C9	H31	1.086174
C9	C11	1.333509
C11	C13	1.498383
C11	C14	1.498325
C12	C16	1.506895
C12	C15	1.518636
C12	H32	1.093532
C13	H33	1.089249
C13	H35	1.092821
C13	H34	1.092804
C14	H37	1.093003
C14	H36	1.092854
C14	H38	1.088291
C15	C18	1.517271
C15	H39	1.092269
C15	H40	1.089900
C16	C19	1.485132
C16	C17	1.349103
C17	C18	1.483650
C17	C20	1.452681
C19	H42	1.092661
C19	H41	1.091407
C19	H43	1.087257
C20	C21	1.335614
C20	H44	1.086204
C21	C22	1.490121
C21	H45	1.081913
C22	H48	1.092172
C22	H47	1.089885
C22	H46	1.092116

Total SCF energy

	Value	Units
Total Energy	-965.41433985	Eh
Nuclear Repulsion	1761.25771726	Eh
Electronic Energy	-2726.67205711	Eh
One Electron Energy	-4808.66759820	Eh
Two Electron Energy	2081.99554109	Eh
Potential Energy	-1926.45767485	Eh
Kinetic Energy	961.04333500	Eh
Virial Ratio	2.00454819
Dispersion correction	-0.022087517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73533	-19.60683	1.12850
y	13.59326	-12.62694	0.96631
z	3.84912	-3.55067	0.29845
μ [Debye]			3.85177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41433985	Eh
Final Single Point Energy	-965.43642737
Nuclear Repulsion	1761.25771726	Eh
Dispersion correction	-0.022087517	Eh

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