Prallethrin_RS_CONF46_gas

Title:	Prallethrin_RS_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445739
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF46_gas
O	-0.150078	-0.733351	1.134491
O	-1.372850	1.143281	1.096071
O	4.076144	-1.407353	2.851920
C	-3.705746	-0.621806	0.085269
C	-2.900635	-0.355574	-1.145206
C	-2.217479	-0.883346	0.125881
C	-4.339831	0.496938	0.875316
C	-4.561852	-1.868347	0.062225
C	-2.634114	0.995756	-1.671847
C	-1.249000	-0.024273	0.833837
C	-2.166351	1.278372	-2.891171
C	0.938789	-0.072854	1.775890
C	-1.971310	2.701426	-3.322495
C	-1.795616	0.261620	-3.928875
C	1.677740	-1.047873	2.683294
C	1.969435	0.379506	0.766966
C	3.192251	-0.065674	1.081778
C	3.135506	-0.913286	2.285667
C	1.589073	1.243482	-0.379092
C	4.488985	0.208855	0.379731
C	4.520642	-0.308368	-0.981928
C	4.542357	-0.727337	-2.106095
H	-2.983113	-1.124907	-1.904709
H	-1.919845	-1.924559	0.083466
H	-4.511780	0.176845	1.904300
H	-3.747440	1.404612	0.915312
H	-5.310586	0.741835	0.441100
H	-4.732123	-2.245239	1.072159
H	-5.534979	-1.654288	-0.382974
H	-4.103942	-2.670980	-0.517586
H	-2.847023	1.829753	-1.015049
H	0.565961	0.793164	2.329511
H	1.352754	-2.074166	2.500703
H	1.540577	-0.848114	3.745994
H	-0.928011	2.892454	-3.586347
H	-2.563326	2.927243	-4.213191
H	-2.254429	3.408612	-2.544233
H	-2.434374	0.357138	-4.810549
H	-0.771166	0.423910	-4.272176
H	-1.860341	-0.767029	-3.581990
H	1.025582	2.113008	-0.038651
H	0.937413	0.703321	-1.069655
H	2.455809	1.578663	-0.944439
H	4.687261	1.284657	0.360651
H	5.300971	-0.240841	0.956650
H	4.562615	-1.109067	-3.097908

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	1.341944
O1	C12	1.425931
O2	C10	1.203033
O3	C18	1.203970
C4	C8	1.512387
C4	C6	1.511619
C4	C5	1.494373
C4	C7	1.509247
C5	H23	1.084214
C5	C6	1.536525
C5	C9	1.474611
C6	C10	1.475520
C6	H24	1.083748
C7	H26	1.084619
C7	H27	1.091276
C7	H25	1.091253
C8	H28	1.091332
C8	H29	1.091329
C8	H30	1.090909
C9	H31	1.082712
C9	C11	1.336198
C11	C14	1.499353
C11	C13	1.499721
C12	C15	1.523185
C12	H32	1.093382
C12	C16	1.511552
C13	H37	1.089018
C13	H36	1.093076
C13	H35	1.092970
C14	H38	1.092925
C14	H40	1.087491
C14	H39	1.092562
C15	C18	1.517004
C15	H34	1.089976
C15	H33	1.091894
C16	C17	1.338869
C16	C19	1.484782
C17	C20	1.499918
C17	C18	1.473436
C19	H41	1.090641
C19	H42	1.092388
C19	H43	1.087748
C20	H44	1.094087
C20	C21	1.456927
C20	H45	1.092878
C21	C22	1.199899
C22	H46	1.062930

Total SCF energy

	Value	Units
Total Energy	-964.14749594	Eh
Nuclear Repulsion	1788.65867069	Eh
Electronic Energy	-2752.80616663	Eh
One Electron Energy	-4861.95247929	Eh
Two Electron Energy	2109.14631266	Eh
Potential Energy	-1923.96829071	Eh
Kinetic Energy	959.82079477	Eh
Virial Ratio	2.00450782
Dispersion correction	-0.022170943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.45137	21.24011	-1.21126
y	5.72699	-5.49926	0.22773
z	-16.33631	15.37966	-0.95666
μ [Debye]			3.96570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14749594	Eh
Final Single Point Energy	-964.16966689
Nuclear Repulsion	1788.65867069	Eh
Dispersion correction	-0.022170943	Eh

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