Prallethrin_RR_CONF81_water

Title:	Prallethrin_RR_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416617
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_RR_CONF81_water
O	0.191395	-1.533757	-0.658364
O	0.177382	0.536113	0.187871
O	3.863745	0.991314	-2.253374
C	-2.444094	-0.545526	1.571097
C	-2.775151	0.380647	0.452399
C	-1.822031	-0.778850	0.199688
C	-1.597805	-0.037412	2.712940
C	-3.448795	-1.586300	2.003141
C	-4.095330	0.415966	-0.218941
C	-0.406659	-0.491830	-0.071412
C	-4.370992	1.142704	-1.306219
C	1.575213	-1.445741	-0.996781
C	-5.745905	1.165873	-1.900471
C	-3.357613	1.992603	-2.011326
C	1.929125	-0.467473	-2.111878
C	2.472032	-1.071888	0.153947
C	3.398301	-0.176113	-0.220086
C	3.171118	0.228679	-1.606773
C	2.321872	-1.700203	1.487816
C	4.497666	0.386418	0.630396
C	3.971739	1.197882	1.722085
C	3.500790	1.849262	2.616407
H	-2.267125	1.338773	0.509593
H	-2.223500	-1.628166	-0.340796
H	-0.977157	-0.835876	3.124691
H	-2.245261	0.320292	3.515600
H	-0.946853	0.786977	2.431540
H	-3.994912	-2.021325	1.166892
H	-4.177759	-1.153119	2.690715
H	-2.946817	-2.401763	2.526437
H	-4.892424	-0.178147	0.217521
H	1.818891	-2.466705	-1.298392
H	1.147906	0.273756	-2.290737
H	2.122513	-0.963787	-3.062895
H	-6.449757	0.556369	-1.334210
H	-6.137451	2.185598	-1.940855
H	-5.732512	0.800861	-2.930529
H	-3.543610	3.054163	-1.826906
H	-2.332269	1.778296	-1.713263
H	-3.425614	1.852570	-3.092259
H	1.873201	-2.690474	1.417700
H	1.670768	-1.091664	2.121349
H	3.279047	-1.786548	2.001386
H	5.103659	-0.421909	1.049046
H	5.172574	0.989967	0.019830
H	3.105005	2.436857	3.414111

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	1.337084
O1	C12	1.427314
O2	C10	1.210371
O3	C18	1.216321
C4	C5	1.489591
C4	C8	1.509734
C4	C6	1.523865
C4	C7	1.509368
C5	C9	1.481492
C5	H23	1.085987
C5	C6	1.522082
C6	H24	1.083807
C6	C10	1.469406
C7	H27	1.087447
C7	H26	1.091519
C7	H25	1.091919
C8	H29	1.091692
C8	H30	1.091238
C8	H28	1.089405
C9	C11	1.336530
C9	H31	1.085739
C11	C14	1.498813
C11	C13	1.498018
C12	H32	1.092115
C12	C15	1.525026
C12	C16	1.506063
C13	H37	1.092901
C13	H36	1.093059
C13	H35	1.089750
C14	H38	1.093396
C14	H40	1.092085
C14	H39	1.089082
C15	H34	1.090027
C15	H33	1.091657
C15	C18	1.510730
C16	C19	1.482071
C16	C17	1.341748
C17	C18	1.462316
C17	C20	1.499455
C19	H43	1.089676
C19	H42	1.093444
C19	H41	1.089430
C20	H44	1.093567
C20	C21	1.458375
C20	H45	1.092045
C21	C22	1.202456
C22	H46	1.066886

Solvation input


CPCM Dielectric	-0.04186254Eh
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	-964.16000459	Eh
Nuclear Repulsion	1805.47104813	Eh
Electronic Energy	-2769.63105272	Eh
One Electron Energy	-4896.42460876	Eh
Two Electron Energy	2126.79355604	Eh
Potential Energy	-1923.93291419	Eh
Kinetic Energy	959.77290960	Eh
Virial Ratio	2.00457097
Dispersion correction	-0.023038752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.39886	23.69569	-1.70317
y	-1.49729	-0.93139	-2.42868
z	5.92956	-5.02299	0.90657
μ [Debye]			7.88413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16000459	Eh
Final Single Point Energy	-964.18304334
CPCM Dielectric	-0.04186254	Eh
Nuclear Repulsion	1805.47104813	Eh
Dispersion correction	-0.023038752	Eh

Report data

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