Prallethrin_RR_CONF57_water

Title:	Prallethrin_RR_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416627
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_CONF57_water
O	0.143110	-1.078978	-0.689197
O	-0.117728	0.881419	0.356640
O	3.675662	1.935185	-1.543079
C	-2.652372	-0.677868	1.462534
C	-3.049148	0.391112	0.502723
C	-1.981362	-0.598520	0.094443
C	-1.890818	-0.304816	2.709978
C	-3.563544	-1.864018	1.660265
C	-4.370475	0.386085	-0.178800
C	-0.585118	-0.158911	-0.047982
C	-4.582756	0.699720	-1.459644
C	1.538337	-0.855624	-0.891503
C	-5.960954	0.683159	-2.047136
C	-3.494911	1.091212	-2.411204
C	1.908917	0.293539	-1.824067
C	2.312180	-0.602152	0.377708
C	3.177425	0.411224	0.227354
C	3.019961	1.012938	-1.097266
C	2.132755	-1.472448	1.562359
C	4.184846	0.902846	1.223020
C	5.393585	0.087204	1.226121
C	6.383553	-0.594764	1.226123
H	-2.660943	1.377006	0.749248
H	-2.280514	-1.375103	-0.600362
H	-1.222680	-1.111765	3.017909
H	-2.593304	-0.133441	3.527809
H	-1.298471	0.600726	2.598124
H	-4.327648	-1.639423	2.407200
H	-2.996747	-2.725252	2.018308
H	-4.071789	-2.159787	0.742518
H	-5.228535	0.128489	0.436439
H	1.878629	-1.805361	-1.309181
H	1.083442	0.980692	-2.015704
H	2.259726	-0.059192	-2.794563
H	-6.015422	-0.003966	-2.895301
H	-6.715274	0.383084	-1.320146
H	-6.233997	1.668922	-2.432016
H	-2.512475	1.149507	-1.946846
H	-3.435211	0.382930	-3.241700
H	-3.710634	2.065942	-2.855772
H	1.163400	-1.294414	2.035434
H	2.902772	-1.310136	2.313667
H	2.149970	-2.523828	1.269806
H	4.451271	1.938226	0.998669
H	3.753856	0.908647	2.226653
H	7.260895	-1.201582	1.231601

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	1.427401
O1	C10	1.337160
O2	C10	1.210148
O3	C18	1.216237
C4	C7	1.508393
C4	C8	1.508736
C4	C6	1.525852
C4	C5	1.490432
C5	H23	1.087872
C5	C9	1.486743
C5	C6	1.512029
C6	H24	1.084125
C6	C10	1.470727
C7	H25	1.091969
C7	H26	1.091652
C7	H27	1.087838
C8	H29	1.091411
C8	H28	1.091884
C8	H30	1.089978
C9	C11	1.335661
C9	H31	1.086803
C11	C13	1.498283
C11	C14	1.497377
C12	C16	1.507971
C12	H32	1.091904
C12	C15	1.525641
C13	H37	1.092892
C13	H36	1.089751
C13	H35	1.092928
C14	H39	1.093138
C14	H40	1.092829
C14	H38	1.088213
C15	H34	1.090573
C15	C18	1.510031
C15	H33	1.091015
C16	C19	1.480880
C16	C17	1.340965
C17	C18	1.463377
C17	C20	1.499313
C19	H43	1.091459
C19	H41	1.093227
C19	H42	1.087996
C20	H44	1.092395
C20	H45	1.092275
C20	C21	1.458195
C21	C22	1.202130
C22	H46	1.066765

Solvation input


CPCM Dielectric	-0.04069252Eh
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	-964.16015137	Eh
Nuclear Repulsion	1792.16794053	Eh
Electronic Energy	-2756.32809190	Eh
One Electron Energy	-4869.34948940	Eh
Two Electron Energy	2113.02139751	Eh
Potential Energy	-1923.93356119	Eh
Kinetic Energy	959.77340982	Eh
Virial Ratio	2.00457060
Dispersion correction	-0.023124705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.01009	25.05196	-1.95813
y	-5.97374	3.46550	-2.50824
z	3.72711	-3.11918	0.60793
μ [Debye]			8.23445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16015137	Eh
Final Single Point Energy	-964.18327607
CPCM Dielectric	-0.04069252	Eh
Nuclear Repulsion	1792.16794053	Eh
Dispersion correction	-0.023124705	Eh

Report data

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