Allethrin_RS_CONF234_gas

Title:	Allethrin_RS_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453661
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_CONF234_gas
O	0.028626	1.142695	0.780728
O	1.177964	2.537810	-0.529668
O	-2.744954	-0.916140	-1.971755
C	3.730265	1.119365	0.491938
C	2.948299	-0.147445	0.296205
C	2.320894	1.058027	0.995896
C	4.129274	1.973636	-0.688244
C	4.793484	1.084229	1.566626
C	2.446427	-0.585420	-1.030324
C	1.161404	1.690891	0.319873
C	1.481643	-1.491011	-1.214806
C	-1.191942	1.521070	0.139357
C	0.758726	-2.168187	-0.089863
C	1.061568	-1.916494	-2.589287
C	-1.335409	0.933300	-1.260474
C	-2.285920	0.871078	0.949949
C	-2.945537	-0.059264	0.249398
C	-2.395591	-0.139467	-1.119173
C	-2.481895	1.260385	2.369867
C	-4.007038	-1.008262	0.700571
C	-3.366829	-2.274733	1.195871
C	-3.346439	-3.419485	0.527960
H	3.202775	-0.957645	0.973542
H	2.184591	0.948229	2.067589
H	4.270209	3.009127	-0.376998
H	5.079680	1.614709	-1.088222
H	3.404450	1.980747	-1.495982
H	4.998151	2.087049	1.945809
H	4.498197	0.464303	2.414868
H	5.727118	0.679535	1.172250
H	2.917069	-0.152591	-1.907025
H	-1.281218	2.611765	0.142452
H	0.937670	-1.699865	0.875381
H	1.059972	-3.217023	-0.020231
H	-0.319959	-2.172338	-0.262102
H	1.611234	-1.389213	-3.368256
H	-0.006156	-1.743803	-2.747128
H	1.223803	-2.987984	-2.731436
H	-0.406033	0.518090	-1.650966
H	-1.668956	1.683757	-1.979518
H	-2.601403	2.341977	2.462470
H	-3.353030	0.783402	2.815217
H	-1.607710	0.990026	2.965038
H	-4.674574	-1.230012	-0.133855
H	-4.614054	-0.559317	1.490636
H	-2.859202	-2.204908	2.153376
H	-2.852044	-4.295417	0.925412
H	-3.823807	-3.521888	-0.438160

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	1.429794
O1	C10	1.340184
O2	C10	1.199694
O3	C18	1.205061
C4	C8	1.512159
C4	C6	1.498020
C4	C7	1.510568
C4	C5	1.501529
C5	C9	1.484378
C5	H23	1.086263
C5	C6	1.528518
C6	C10	1.483894
C6	H24	1.085891
C7	H25	1.090403
C7	H26	1.091825
C7	H27	1.085293
C8	H30	1.091321
C8	H28	1.091474
C8	H29	1.091337
C9	C11	1.336015
C9	H31	1.085103
C11	C13	1.498891
C11	C14	1.498899
C12	H32	1.094347
C12	C15	1.524986
C12	C16	1.508753
C13	H33	1.087678
C13	H34	1.093460
C13	H35	1.092357
C14	H38	1.092986
C14	H36	1.089473
C14	H37	1.093056
C15	H40	1.091542
C15	H39	1.090240
C15	C18	1.514853
C16	C17	1.338433
C16	C19	1.485306
C17	C18	1.477112
C17	C20	1.493633
C19	H43	1.091569
C19	H41	1.092107
C19	H42	1.088451
C20	C21	1.503043
C20	H45	1.092805
C20	H44	1.091350
C21	C22	1.325510
C21	H46	1.085991
C22	H47	1.081504
C22	H48	1.082476

Total SCF energy

	Value	Units
Total Energy	-965.39991338	Eh
Nuclear Repulsion	1911.64829481	Eh
Electronic Energy	-2877.04820819	Eh
One Electron Energy	-5109.69581308	Eh
Two Electron Energy	2232.64760488	Eh
Potential Energy	-1926.44933091	Eh
Kinetic Energy	961.04941753	Eh
Virial Ratio	2.00452682
Dispersion correction	-0.027704659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.99815	-9.85451	0.14365
y	-7.38469	7.49954	0.11485
z	4.04288	-2.63559	1.40729
μ [Debye]			3.60747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39991338	Eh
Final Single Point Energy	-965.42761804
Nuclear Repulsion	1911.64829481	Eh
Dispersion correction	-0.027704659	Eh

Report data

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