Prallethrin_RS_CONF48_gas

Title:	Prallethrin_RS_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462591
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF48_gas
O	-0.657784	0.187670	0.911581
O	-1.554085	-1.183060	2.425430
O	3.179882	-1.889766	-0.317216
C	-3.453971	0.813338	-0.081370
C	-2.958782	-0.367207	-0.847961
C	-2.937174	-0.385970	0.685581
C	-2.722959	2.133473	-0.104368
C	-4.954103	0.995362	-0.011212
C	-1.718498	-0.340611	-1.660964
C	-1.673982	-0.498626	1.443865
C	-1.088951	-1.415588	-2.137303
C	0.643824	-0.062038	1.434428
C	0.144115	-1.282980	-2.978233
C	-1.529225	-2.822185	-1.867260
C	1.207142	-1.420038	1.023851
C	1.561568	0.953646	0.803948
C	2.567200	0.373367	0.139583
C	2.437500	-1.094657	0.200669
C	1.292892	2.406005	0.961576
C	3.693025	1.024747	-0.608481
C	4.527386	1.876802	0.228420
C	5.210095	2.583115	0.917638
H	-3.739847	-1.004599	-1.253109
H	-3.704835	-0.993415	1.150788
H	-1.647982	2.040866	-0.216710
H	-3.093166	2.740070	-0.932965
H	-2.911856	2.687494	0.816632
H	-5.481733	0.040942	-0.000973
H	-5.241261	1.541673	0.888857
H	-5.312262	1.560018	-0.873904
H	-1.311351	0.634628	-1.904968
H	0.631297	0.060288	2.522069
H	0.502112	-1.994779	0.420903
H	1.473742	-2.042001	1.878529
H	0.010085	-1.755331	-3.954701
H	0.414016	-0.240826	-3.145404
H	0.997167	-1.779970	-2.508737
H	-2.362865	-2.884795	-1.170471
H	-1.824717	-3.322796	-2.792963
H	-0.707017	-3.410903	-1.452116
H	0.962003	2.634489	1.975577
H	0.488740	2.719845	0.292719
H	2.169608	3.011878	0.743624
H	4.311519	0.241965	-1.054995
H	3.299449	1.614495	-1.441744
H	5.822469	3.198100	1.531628

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	1.336782
O1	C12	1.424748
O2	C10	1.202620
O3	C18	1.204796
C4	C8	1.512763
C4	C7	1.509193
C4	C6	1.514474
C4	C5	1.492166
C5	C9	1.483235
C5	C6	1.533809
C5	H23	1.086497
C6	C10	1.477613
C6	H24	1.083841
C7	H25	1.084791
C7	H26	1.091598
C7	H27	1.091266
C8	H29	1.091348
C8	H28	1.090603
C8	H30	1.091491
C9	H31	1.084619
C9	C11	1.333718
C11	C14	1.498426
C11	C13	1.498399
C12	C15	1.526455
C12	H32	1.094570
C12	C16	1.507108
C13	H35	1.092964
C13	H37	1.093217
C13	H36	1.089439
C14	H38	1.088297
C14	H40	1.093142
C14	H39	1.093093
C15	C18	1.515679
C15	H34	1.090132
C15	H33	1.091302
C16	C17	1.337685
C16	C19	1.485389
C17	C20	1.500459
C17	C18	1.475008
C19	H41	1.090821
C19	H43	1.087757
C19	H42	1.092028
C20	H45	1.094090
C20	C21	1.456901
C20	H44	1.093004
C21	C22	1.199996
C22	H46	1.063105

Total SCF energy

	Value	Units
Total Energy	-964.14240691	Eh
Nuclear Repulsion	1867.42100668	Eh
Electronic Energy	-2831.56341359	Eh
One Electron Energy	-5019.25709102	Eh
Two Electron Energy	2187.69367743	Eh
Potential Energy	-1923.97559863	Eh
Kinetic Energy	959.83319172	Eh
Virial Ratio	2.00448955
Dispersion correction	-0.026170591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39267	14.44327	-0.94940
y	4.86275	-3.58537	1.27738
z	-10.40775	9.97398	-0.43377
μ [Debye]			4.19297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14240691	Eh
Final Single Point Energy	-964.1685775
Nuclear Repulsion	1867.42100668	Eh
Dispersion correction	-0.026170591	Eh

Report data

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