Prallethrin_RR_CONF32_water

Title:	Prallethrin_RR_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409818
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_CONF32_water
O	0.527747	-0.865220	-0.098150
O	-0.655409	-0.790631	1.806069
O	4.963412	-1.649717	-0.926458
C	-3.000807	-1.427766	-0.216458
C	-3.055130	0.012265	0.194400
C	-1.750753	-0.565930	-0.312501
C	-3.127775	-2.485085	0.851820
C	-3.609575	-1.844303	-1.532980
C	-3.737824	1.039406	-0.621645
C	-0.607415	-0.746671	0.597868
C	-4.735363	1.835451	-0.223901
C	1.765407	-1.100080	0.581200
C	-5.334145	2.839664	-1.162432
C	-5.351173	1.810506	1.141294
C	2.654423	-2.000181	-0.266005
C	2.539835	0.186144	0.731433
C	3.769950	0.083413	0.206601
C	3.947579	-1.236385	-0.403282
C	1.950122	1.360558	1.413229
C	4.845491	1.127462	0.196554
C	4.596252	2.157164	-0.805395
C	4.370804	3.002159	-1.630169
H	-3.090117	0.160444	1.268891
H	-1.472398	-0.295213	-1.325116
H	-2.559584	-3.379712	0.589560
H	-4.174735	-2.779128	0.946330
H	-2.797685	-2.149991	1.832389
H	-3.443732	-1.115964	-2.325543
H	-4.687492	-1.980930	-1.426093
H	-3.187254	-2.794490	-1.864445
H	-3.387376	1.143373	-1.644685
H	1.576320	-1.535798	1.564346
H	2.228650	-2.169724	-1.257370
H	2.826337	-2.977375	0.185779
H	-5.251606	3.851745	-0.757792
H	-4.853220	2.827437	-2.140262
H	-6.401287	2.652812	-1.307713
H	-5.287713	2.794557	1.612495
H	-6.415712	1.571923	1.072934
H	-4.895626	1.087214	1.814809
H	1.571152	1.083914	2.398481
H	1.101337	1.748589	0.845268
H	2.667212	2.170198	1.532759
H	4.926204	1.597888	1.179373
H	5.812954	0.659503	0.000772
H	4.164674	3.752253	-2.360190

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	1.336820
O1	C12	1.431250
O2	C10	1.209953
O3	C18	1.215102
C4	C5	1.498481
C4	C7	1.508397
C4	C6	1.521388
C4	C8	1.509083
C5	H23	1.085224
C5	C6	1.514152
C5	C9	1.478857
C6	H24	1.084508
C6	C10	1.472637
C7	H26	1.091567
C7	H27	1.087549
C7	H25	1.091778
C8	H28	1.089099
C8	H29	1.091786
C8	H30	1.091366
C9	C11	1.336777
C9	H31	1.086386
C11	C14	1.497866
C11	C13	1.499275
C12	C16	1.508867
C12	H32	1.091870
C12	C15	1.522592
C13	H35	1.093094
C13	H37	1.093075
C13	H36	1.089766
C14	H38	1.092892
C14	H39	1.093087
C14	H40	1.088254
C15	H34	1.090216
C15	C18	1.508139
C15	H33	1.092169
C16	C19	1.480492
C16	C17	1.341337
C17	C18	1.464710
C17	C20	1.498976
C19	H42	1.092513
C19	H43	1.088128
C19	H41	1.091271
C20	C21	1.458187
C20	H45	1.092383
C20	H44	1.092588
C21	C22	1.202121
C22	H46	1.066800

Solvation input


CPCM Dielectric	-0.03885891Eh
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	-964.16402143	Eh
Nuclear Repulsion	1740.07441521	Eh
Electronic Energy	-2704.23843664	Eh
One Electron Energy	-4764.86965422	Eh
Two Electron Energy	2060.63121758	Eh
Potential Energy	-1923.92656312	Eh
Kinetic Energy	959.76254169	Eh
Virial Ratio	2.00458601
Dispersion correction	-0.020902022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.46094	30.42406	-2.03687
y	5.38051	-4.73146	0.64905
z	0.58466	-0.21273	0.37192
μ [Debye]			5.51544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16402143	Eh
Final Single Point Energy	-964.18492345
CPCM Dielectric	-0.03885891	Eh
Nuclear Repulsion	1740.07441521	Eh
Dispersion correction	-0.020902022	Eh

Report data

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