Prallethrin_RS_CONF51_water

Title:	Prallethrin_RS_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405547
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_CONF51_water
O	-0.649679	0.106818	0.888421
O	-1.588046	-1.279137	2.356497
O	3.190654	-1.899558	-0.322379
C	-3.419959	0.827531	-0.117366
C	-2.964244	-0.345845	-0.911042
C	-2.932456	-0.405400	0.624761
C	-2.646232	2.122808	-0.132926
C	-4.911880	1.049338	-0.014615
C	-1.734554	-0.321555	-1.740299
C	-1.681852	-0.563561	1.380184
C	-1.063645	-1.412478	-2.118040
C	0.643581	-0.113605	1.457302
C	0.133612	-1.325103	-3.011839
C	-1.463396	-2.792598	-1.686814
C	1.244960	-1.458525	1.060745
C	1.538598	0.919009	0.823930
C	2.531417	0.354825	0.121996
C	2.434319	-1.104761	0.200194
C	1.301208	2.366829	1.032033
C	3.609255	1.062727	-0.642986
C	4.444774	1.892472	0.215831
C	5.113475	2.580707	0.939761
H	-3.758086	-0.972114	-1.310054
H	-3.722716	-1.000918	1.066332
H	-3.036748	2.760479	-0.928541
H	-2.777392	2.660311	0.807730
H	-1.580453	2.009571	-0.307064
H	-5.267437	1.647078	-0.855943
H	-5.464133	0.109040	-0.018704
H	-5.165900	1.582348	0.903412
H	-1.387124	0.646908	-2.087006
H	0.602620	0.024723	2.540786
H	0.552937	-2.091114	0.500689
H	1.576327	-2.032869	1.927074
H	-0.012985	-1.914852	-3.920850
H	0.352621	-0.299281	-3.307746
H	1.019952	-1.734726	-2.519960
H	-1.944407	-2.803978	-0.708440
H	-2.167556	-3.236018	-2.397029
H	-0.600547	-3.458789	-1.644788
H	0.243901	2.590025	1.169095
H	1.679131	2.966260	0.204969
H	1.817319	2.694884	1.938516
H	4.234443	0.335001	-1.164782
H	3.162736	1.691559	-1.418692
H	5.705636	3.194360	1.580811

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	1.325375
O1	C12	1.429942
O2	C10	1.214099
O3	C18	1.215248
C4	C8	1.511815
C4	C7	1.508853
C4	C5	1.488089
C4	C6	1.519385
C5	C9	1.483373
C5	C6	1.537286
C5	H23	1.087018
C6	H24	1.083576
C6	C10	1.469588
C7	H27	1.085832
C7	H25	1.091847
C7	H26	1.091305
C8	H30	1.091512
C8	H29	1.090486
C8	H28	1.091580
C9	H31	1.085741
C9	C11	1.335260
C11	C14	1.500163
C11	C13	1.496641
C12	C15	1.525688
C12	H32	1.093046
C12	C16	1.506156
C13	H35	1.093433
C13	H37	1.093314
C13	H36	1.089879
C14	H40	1.090910
C14	H39	1.094015
C14	H38	1.090283
C15	C18	1.510057
C15	H34	1.090963
C15	H33	1.092121
C16	C17	1.340412
C16	C19	1.481838
C17	C20	1.499352
C17	C18	1.464901
C19	H43	1.093482
C19	H41	1.089266
C19	H42	1.089118
C20	H45	1.093860
C20	C21	1.457441
C20	H44	1.092115
C21	C22	1.202041
C22	H46	1.066850

Solvation input


CPCM Dielectric	-0.03960606Eh
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	-964.15684652	Eh
Nuclear Repulsion	1872.98323016	Eh
Electronic Energy	-2837.14007668	Eh
One Electron Energy	-5030.45316516	Eh
Two Electron Energy	2193.31308848	Eh
Potential Energy	-1923.93934989	Eh
Kinetic Energy	959.78250337	Eh
Virial Ratio	2.00455764
Dispersion correction	-0.026547208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03653	13.65785	-1.37868
y	5.26890	-3.16899	2.09991
z	-9.77771	9.26658	-0.51113
μ [Debye]			6.51596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15684652	Eh
Final Single Point Energy	-964.18339373
CPCM Dielectric	-0.03960606	Eh
Nuclear Repulsion	1872.98323016	Eh
Dispersion correction	-0.026547208	Eh

Report data

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