Prallethrin_RS_CONF34_gas

Title:	Prallethrin_RS_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416598
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_CONF34_gas
O	0.125636	-0.666250	0.859757
O	-1.197251	1.134442	0.708780
O	4.049899	-1.063868	3.301602
C	-3.396773	-0.975055	0.005085
C	-2.850970	-0.550112	-1.322552
C	-1.894135	-0.974421	-0.209860
C	-4.059124	0.026213	0.918923
C	-4.030339	-2.344857	0.080469
C	-2.940375	0.832003	-1.828461
C	-0.995116	-0.030381	0.483087
C	-3.305834	1.191432	-3.062458
C	1.088513	0.037421	1.640950
C	-3.373681	2.641650	-3.441528
C	-3.679950	0.252021	-4.169860
C	1.706417	-0.890600	2.678595
C	2.250059	0.503077	0.796642
C	3.421913	0.136999	1.330903
C	3.200606	-0.664327	2.547628
C	2.024827	1.303795	-0.432318
C	4.802783	0.457598	0.841258
C	5.081622	-0.112602	-0.470278
C	5.296722	-0.576510	-1.555608
H	-2.920565	-1.312417	-2.090623
H	-1.452085	-1.954701	-0.344117
H	-4.005724	-0.311597	1.955458
H	-3.625286	1.019770	0.874284
H	-5.114414	0.111644	0.654660
H	-3.971562	-2.748340	1.093003
H	-5.084843	-2.293934	-0.196455
H	-3.547464	-3.058024	-0.589026
H	-2.696553	1.623460	-1.131554
H	0.613602	0.904086	2.109066
H	1.487416	-1.934389	2.443006
H	1.363504	-0.706425	3.696551
H	-3.088392	3.294678	-2.617792
H	-2.715432	2.859677	-4.286481
H	-4.383535	2.918610	-3.755324
H	-3.023722	0.393084	-5.032360
H	-3.639702	-0.799348	-3.893963
H	-4.695292	0.458338	-4.517953
H	1.574347	0.685260	-1.211629
H	2.950836	1.708351	-0.834903
H	1.330666	2.123204	-0.240935
H	4.947565	1.541328	0.800832
H	5.528644	0.079317	1.565308
H	5.493024	-0.995587	-2.512580

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	1.425674
O1	C10	1.342496
O2	C10	1.203582
O3	C18	1.203914
C4	C7	1.508757
C4	C8	1.511108
C4	C5	1.497030
C4	C6	1.517934
C5	H23	1.084383
C5	C6	1.527630
C5	C9	1.474510
C6	H24	1.083689
C6	C10	1.476354
C7	H27	1.091224
C7	H25	1.091500
C7	H26	1.085064
C8	H29	1.091448
C8	H28	1.091549
C8	H30	1.090871
C9	H31	1.082374
C9	C11	1.336225
C11	C13	1.500476
C11	C14	1.499598
C12	C15	1.523068
C12	C16	1.509596
C12	H32	1.093518
C13	H35	1.089209
C13	H36	1.093057
C13	H37	1.093151
C14	H38	1.092904
C14	H40	1.093003
C14	H39	1.087711
C15	C18	1.516889
C15	H34	1.089837
C15	H33	1.092227
C16	C17	1.338914
C16	C19	1.483988
C17	C20	1.499779
C17	C18	1.473608
C19	H41	1.092174
C19	H42	1.087765
C19	H43	1.090834
C20	H45	1.092803
C20	H44	1.094105
C20	C21	1.457054
C21	C22	1.199758
C22	H46	1.062994

Total SCF energy

	Value	Units
Total Energy	-964.14784996	Eh
Nuclear Repulsion	1754.87773050	Eh
Electronic Energy	-2719.02558047	Eh
One Electron Energy	-4794.38130159	Eh
Two Electron Energy	2075.35572112	Eh
Potential Energy	-1923.96195618	Eh
Kinetic Energy	959.81410622	Eh
Virial Ratio	2.00451519
Dispersion correction	-0.021093528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.77499	25.55748	-1.21752
y	3.57950	-3.51232	0.06718
z	-16.69599	15.65292	-1.04308
μ [Debye]			4.07868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14784996	Eh
Final Single Point Energy	-964.16894349
Nuclear Repulsion	1754.8777305	Eh
Dispersion correction	-0.021093528	Eh

Report data

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