Prallethrin_RS_CONF75_water

Title:	Prallethrin_RS_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409675
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_CONF75_water
O	-0.577145	-0.551264	1.718134
O	-0.155598	0.366873	-0.276327
O	3.701479	-1.762594	0.120902
C	-3.194672	1.097410	-0.284388
C	-3.098830	-0.251529	-0.902615
C	-2.417921	0.013375	0.444909
C	-2.495166	2.281010	-0.903986
C	-4.506715	1.468571	0.366538
C	-2.336865	-0.502743	-2.151457
C	-0.953828	-0.012871	0.548586
C	-1.745884	-1.656618	-2.471230
C	0.809144	-0.768444	1.974160
C	-1.047216	-1.839039	-3.783546
C	-1.718357	-2.846297	-1.563391
C	1.482690	-1.827621	1.105895
C	1.674733	0.457349	1.840175
C	2.814895	0.181332	1.189300
C	2.801723	-1.201769	0.717311
C	1.275295	1.757375	2.427427
C	3.937750	1.132362	0.905056
C	3.542678	2.135102	-0.077672
C	3.187035	2.957048	-0.879575
H	-3.978947	-0.877355	-0.779627
H	-2.923943	-0.412512	1.302786
H	-1.583561	2.031463	-1.438890
H	-3.167809	2.765830	-1.613837
H	-2.241882	3.017586	-0.139499
H	-4.359402	2.212283	1.151664
H	-5.189376	1.894618	-0.371175
H	-4.998373	0.603678	0.813030
H	-2.296427	0.311524	-2.869404
H	0.818839	-1.076121	3.021967
H	0.913074	-2.068467	0.205449
H	1.644448	-2.764557	1.639378
H	0.008383	-2.079197	-3.633044
H	-1.476268	-2.674018	-4.343199
H	-1.106076	-0.948372	-4.408580
H	-2.167553	-2.656347	-0.590239
H	-2.245714	-3.690305	-2.015715
H	-0.690464	-3.180706	-1.400064
H	0.689733	2.333397	1.706636
H	2.140801	2.361857	2.696078
H	0.655376	1.622858	3.313133
H	4.255448	1.633649	1.823331
H	4.808344	0.585909	0.536249
H	2.875427	3.689724	-1.589522

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	1.426364
O1	C10	1.341492
O2	C10	1.209073
O3	C18	1.216466
C4	C6	1.519983
C4	C8	1.510934
C4	C7	1.508018
C4	C5	1.486952
C5	H23	1.086918
C5	C9	1.484354
C5	C6	1.532851
C6	C10	1.467994
C6	H24	1.083232
C7	H25	1.086011
C7	H26	1.091507
C7	H27	1.091392
C8	H28	1.091436
C8	H30	1.090469
C8	H29	1.091679
C9	C11	1.335268
C9	H31	1.086330
C11	C13	1.497861
C11	C14	1.496752
C12	C16	1.506574
C12	C15	1.526239
C12	H32	1.092089
C13	H36	1.092926
C13	H37	1.089688
C13	H35	1.092985
C14	H40	1.093192
C14	H39	1.093184
C14	H38	1.088523
C15	H34	1.090238
C15	H33	1.092370
C15	C18	1.510807
C16	C19	1.481379
C16	C17	1.341564
C17	C18	1.461477
C17	C20	1.498685
C19	H41	1.092806
C19	H42	1.089345
C19	H43	1.089435
C20	C21	1.458535
C20	H45	1.092046
C20	H44	1.093366
C21	C22	1.202134
C22	H46	1.066742

Solvation input


CPCM Dielectric	-0.04431452Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.15742861	Eh
Nuclear Repulsion	1856.25322821	Eh
Electronic Energy	-2820.41065683	Eh
One Electron Energy	-4998.52987347	Eh
Two Electron Energy	2178.11921664	Eh
Potential Energy	-1923.93622099	Eh
Kinetic Energy	959.77879238	Eh
Virial Ratio	2.00456213
Dispersion correction	-0.024490757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64677	16.34150	-2.30528
y	2.26258	-1.78325	0.47932
z	-6.52558	8.49005	1.96446
μ [Debye]			7.79432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15742861	Eh
Final Single Point Energy	-964.18191937
CPCM Dielectric	-0.04431452	Eh
Nuclear Repulsion	1856.25322821	Eh
Dispersion correction	-0.024490757	Eh

Report data

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