Allethrin_CONF41_gas

Title:	Allethrin_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453282
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_CONF41_gas
O	0.189703	0.559618	-0.017926
O	-0.853330	-0.050689	1.872499
O	4.267405	2.574470	-0.664323
C	-2.472510	-1.815652	-0.188679
C	-3.290696	-0.666367	0.290663
C	-1.897797	-0.408088	-0.248650
C	-1.955675	-2.810830	0.821614
C	-2.786906	-2.439884	-1.527450
C	-4.479144	-0.163164	-0.442785
C	-0.831676	0.034770	0.671458
C	-4.966028	1.074403	-0.339566
C	1.332039	1.041422	0.691353
C	-6.189322	1.498954	-1.093360
C	-4.345794	2.130426	0.523675
C	1.942012	2.224511	-0.049385
C	2.422968	-0.002795	0.720425
C	3.583243	0.473032	0.248645
C	3.405692	1.859667	-0.220298
C	2.157258	-1.363117	1.252916
C	4.895293	-0.235983	0.131576
C	4.947295	-1.085744	-1.103461
C	5.147900	-2.396229	-1.111540
H	-3.347807	-0.586058	1.373196
H	-1.837025	0.016637	-1.244052
H	-2.685493	-3.611848	0.952362
H	-1.025217	-3.269391	0.479780
H	-1.774384	-2.367140	1.797598
H	-3.581565	-3.182562	-1.430013
H	-3.106621	-1.706791	-2.267675
H	-1.908215	-2.948171	-1.927558
H	-4.996452	-0.868015	-1.086960
H	1.042082	1.303529	1.712396
H	-6.589191	0.696257	-1.711717
H	-6.979279	1.822474	-0.411030
H	-5.972513	2.349839	-1.744003
H	-5.061876	2.491183	1.266250
H	-3.461544	1.784699	1.055069
H	-4.058206	2.998719	-0.074532
H	1.837342	3.171694	0.480176
H	1.484496	2.351527	-1.032515
H	1.659360	-1.315878	2.221993
H	3.069537	-1.947374	1.351659
H	1.491702	-1.912744	0.583121
H	5.690448	0.513479	0.089832
H	5.082359	-0.850762	1.014861
H	4.803394	-0.561503	-2.043000
H	5.175266	-2.959098	-2.034425
H	5.298438	-2.957931	-0.197200

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	1.428336
O1	C10	1.339377
O2	C10	1.204272
O3	C18	1.204430
C4	C6	1.521554
C4	C5	1.489984
C4	C8	1.510238
C4	C7	1.509367
C5	C6	1.515828
C5	H23	1.087009
C5	C9	1.484442
C6	H24	1.083933
C6	C10	1.476257
C7	H27	1.087323
C7	H26	1.092191
C7	H25	1.091494
C8	H30	1.091119
C8	H29	1.089760
C8	H28	1.092038
C9	C11	1.333897
C9	H31	1.085994
C11	C14	1.498352
C11	C13	1.498298
C12	C16	1.510417
C12	H32	1.093300
C12	C15	1.523305
C13	H34	1.092827
C13	H35	1.092862
C13	H33	1.089304
C14	H38	1.092928
C14	H37	1.088028
C14	H36	1.092857
C15	C18	1.518118
C15	H40	1.091787
C15	H39	1.090205
C16	C17	1.339860
C16	C19	1.484798
C17	C18	1.474513
C17	C20	1.495955
C19	H42	1.087823
C19	H41	1.090525
C19	H43	1.092557
C20	H45	1.092309
C20	C21	1.500038
C20	H44	1.093484
C21	C22	1.325775
C21	H46	1.085481
C22	H48	1.083600
C22	H47	1.081336

Total SCF energy

	Value	Units
Total Energy	-965.40610763	Eh
Nuclear Repulsion	1798.52671392	Eh
Electronic Energy	-2763.93282156	Eh
One Electron Energy	-4883.01018652	Eh
Two Electron Energy	2119.07736496	Eh
Potential Energy	-1926.44624803	Eh
Kinetic Energy	961.04014039	Eh
Virial Ratio	2.00454296
Dispersion correction	-0.023098992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.24456	17.15694	-1.08762
y	-10.87088	10.05303	-0.81784
z	-2.99840	2.94033	-0.05807
μ [Debye]			3.46203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40610763	Eh
Final Single Point Energy	-965.42920662
Nuclear Repulsion	1798.52671392	Eh
Dispersion correction	-0.023098992	Eh

Report data

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