Allethrin_CONF52_gas

Title:	Allethrin_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453286
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_CONF52_gas
O	0.306339	1.682182	-0.671249
O	0.278039	-0.551854	-0.558273
O	4.661348	-0.099170	-1.337897
C	-2.558520	-0.164389	-1.853933
C	-2.673901	-0.470494	-0.392669
C	-1.764035	0.654465	-0.851589
C	-1.867356	-1.168887	-2.744444
C	-3.680717	0.563413	-2.557099
C	-3.871283	-0.161729	0.407802
C	-0.305643	0.493961	-0.681701
C	-4.379535	-0.893556	1.402553
C	1.720954	1.736696	-0.491810
C	-5.610419	-0.444123	2.133069
C	-3.813991	-2.193622	1.888821
C	2.574735	1.113891	-1.593524
C	2.221131	1.113255	0.788465
C	3.356672	0.430465	0.596498
C	3.683399	0.397052	-0.841134
C	1.514542	1.343563	2.073895
C	4.216642	-0.231393	1.618746
C	3.714627	-1.557631	2.114873
C	2.593232	-2.164298	1.751648
H	-2.126177	-1.357162	-0.093922
H	-2.123467	1.665962	-0.698431
H	-1.097103	-1.736890	-2.228871
H	-2.600288	-1.878557	-3.132093
H	-1.404506	-0.675697	-3.601702
H	-4.479013	-0.132016	-2.821235
H	-4.120687	1.356969	-1.954986
H	-3.317678	1.019481	-3.479426
H	-4.383695	0.763629	0.162338
H	1.904510	2.813661	-0.438850
H	-6.003245	0.494069	1.743035
H	-6.403527	-1.192944	2.065463
H	-5.404943	-0.304861	3.197460
H	-4.536148	-3.002011	1.749143
H	-2.892473	-2.488071	1.392036
H	-3.608255	-2.144632	2.960932
H	2.988162	1.848949	-2.284271
H	2.025463	0.383583	-2.188024
H	2.134064	1.075905	2.927782
H	0.611817	0.731415	2.130224
H	1.202867	2.384084	2.179843
H	5.216221	-0.372734	1.197093
H	4.354265	0.433104	2.478929
H	4.363107	-2.040307	2.839873
H	2.327777	-3.125790	2.170040
H	1.910279	-1.744278	1.025145

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	1.336600
O1	C12	1.426992
O2	C10	1.204013
O3	C18	1.203908
C4	C6	1.518691
C4	C8	1.511114
C4	C7	1.509879
C4	C5	1.497433
C5	H23	1.084173
C5	C6	1.517892
C5	C9	1.473029
C6	C10	1.477001
C6	H24	1.084332
C7	H27	1.091951
C7	H25	1.087075
C7	H26	1.091372
C8	H30	1.091092
C8	H29	1.088965
C8	H28	1.091176
C9	H31	1.085867
C9	C11	1.335448
C11	C13	1.500240
C11	C14	1.498822
C12	C16	1.509291
C12	H32	1.093778
C12	C15	1.526631
C13	H33	1.089331
C13	H35	1.092951
C13	H34	1.092851
C14	H37	1.087516
C14	H38	1.092771
C14	H36	1.092938
C15	H39	1.090121
C15	H40	1.090174
C15	C18	1.519567
C16	C17	1.338845
C16	C19	1.484803
C17	C18	1.474670
C17	C20	1.490837
C19	H41	1.088380
C19	H43	1.091352
C19	H42	1.092159
C20	H44	1.094041
C20	C21	1.502354
C20	H45	1.095633
C21	H46	1.085876
C21	C22	1.325709
C22	H47	1.081658
C22	H48	1.081965

Total SCF energy

	Value	Units
Total Energy	-965.40388316	Eh
Nuclear Repulsion	1838.45197456	Eh
Electronic Energy	-2803.85585772	Eh
One Electron Energy	-4963.18190815	Eh
Two Electron Energy	2159.32605043	Eh
Potential Energy	-1926.44581404	Eh
Kinetic Energy	961.04193087	Eh
Virial Ratio	2.00453877
Dispersion correction	-0.023736686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.73431	22.13703	-1.59728
y	-5.95163	6.87794	0.92631
z	6.84623	-6.15220	0.69403
μ [Debye]			5.01387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40388316	Eh
Final Single Point Energy	-965.42761985
Nuclear Repulsion	1838.45197456	Eh
Dispersion correction	-0.023736686	Eh

Report data

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