Prallethrin_RS_CONF47_water

Title:	Prallethrin_RS_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416509
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_CONF47_water
O	-0.451740	-0.394989	0.473814
O	-1.596562	-0.741213	2.362788
O	3.927986	-1.212253	-0.627721
C	-2.836236	1.229300	-0.486133
C	-3.009409	-0.151506	-1.015285
C	-2.764532	0.054993	0.480143
C	-1.616674	2.049151	-0.830735
C	-4.080885	2.074320	-0.341460
C	-2.028430	-0.795062	-1.925545
C	-1.562800	-0.394717	1.200332
C	-1.794063	-2.107454	-1.990334
C	0.792365	-0.805873	1.043963
C	-0.806938	-2.676415	-2.962358
C	-2.452232	-3.104673	-1.088722
C	1.612238	-1.567384	0.011102
C	1.623536	0.403166	1.390073
C	2.833067	0.350522	0.812656
C	2.940900	-0.852484	-0.016858
C	1.094361	1.463148	2.278889
C	3.946421	1.346147	0.945723
C	3.598526	2.635477	0.360493
C	3.283824	3.696508	-0.108622
H	-4.041620	-0.437665	-1.202974
H	-3.644276	-0.063612	1.101612
H	-1.356790	2.716811	-0.006795
H	-0.735732	1.463123	-1.076359
H	-1.839811	2.675375	-1.696672
H	-4.952543	1.472460	-0.082485
H	-3.954350	2.831138	0.434984
H	-4.300443	2.592165	-1.277063
H	-1.489124	-0.140914	-2.604904
H	0.616979	-1.405904	1.938948
H	1.156946	-1.513063	-0.981083
H	1.738124	-2.622444	0.254607
H	-0.021331	-3.228601	-2.439619
H	-1.285179	-3.389148	-3.639076
H	-0.331588	-1.903227	-3.565511
H	-1.706606	-3.603584	-0.463317
H	-3.197884	-2.662626	-0.430505
H	-2.940612	-3.891056	-1.669476
H	0.334072	2.051632	1.757643
H	1.871014	2.148550	2.612276
H	0.612373	1.030017	3.156279
H	4.201657	1.488026	1.999443
H	4.847185	0.960260	0.463342
H	3.013012	4.637140	-0.533037

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	1.428878
O1	C10	1.327510
O2	C10	1.213467
O3	C18	1.215288
C4	C5	1.488830
C4	C8	1.511337
C4	C7	1.509383
C4	C6	1.522441
C5	C6	1.529350
C5	H23	1.087462
C5	C9	1.484944
C6	H24	1.083624
C6	C10	1.471418
C7	H26	1.086195
C7	H27	1.091693
C7	H25	1.091873
C8	H29	1.091627
C8	H28	1.090455
C8	H30	1.091660
C9	C11	1.334728
C9	H31	1.086411
C11	C13	1.497653
C11	C14	1.496842
C12	C16	1.507452
C12	C15	1.522791
C12	H32	1.091694
C13	H36	1.093000
C13	H37	1.089757
C13	H35	1.093318
C14	H38	1.093619
C14	H39	1.088417
C14	H40	1.092789
C15	H34	1.090089
C15	H33	1.093011
C15	C18	1.509042
C16	C19	1.481075
C16	C17	1.341323
C17	C18	1.465246
C17	C20	1.499511
C19	H41	1.093641
C19	H42	1.088169
C19	H43	1.090747
C20	C21	1.458046
C20	H45	1.092234
C20	H44	1.093435
C21	C22	1.202037
C22	H46	1.066891

Solvation input


CPCM Dielectric	-0.03908720Eh
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	-964.15688822	Eh
Nuclear Repulsion	1858.44940749	Eh
Electronic Energy	-2822.60629571	Eh
One Electron Energy	-5001.36532804	Eh
Two Electron Energy	2178.75903233	Eh
Potential Energy	-1923.93310815	Eh
Kinetic Energy	959.77621993	Eh
Virial Ratio	2.00456426
Dispersion correction	-0.025681809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13663	14.66447	-1.47217
y	1.25794	-0.53759	0.72035
z	-7.45486	7.52442	0.06956
μ [Debye]			4.16965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15688822	Eh
Final Single Point Energy	-964.18257003
CPCM Dielectric	-0.0390872	Eh
Nuclear Repulsion	1858.44940749	Eh
Dispersion correction	-0.025681809	Eh

Report data

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