Prallethrin_RR_CONF28_water

Title:	Prallethrin_RR_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416636
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_CONF28_water
O	0.558859	-0.862135	-0.108143
O	-0.594623	-0.737359	1.810481
O	4.980204	-1.699615	-0.965917
C	-2.999996	-1.300123	-0.148973
C	-2.976961	0.146731	0.234627
C	-1.715240	-0.494874	-0.291786
C	-3.142671	-2.339610	0.934794
C	-3.669142	-1.693688	-1.442595
C	-3.643443	1.190375	-0.582871
C	-0.563088	-0.705162	0.601269
C	-4.821292	1.752497	-0.298059
C	1.797744	-1.118964	0.562222
C	-5.409804	2.809210	-1.182452
C	-5.650194	1.386036	0.894008
C	2.669422	-2.022126	-0.299164
C	2.590974	0.155135	0.720854
C	3.814501	0.042885	0.182912
C	3.972122	-1.274938	-0.436917
C	2.029246	1.328194	1.428650
C	4.900944	1.076127	0.174622
C	4.617534	2.158594	-0.759760
C	4.363714	3.048942	-1.526605
H	-2.977804	0.318591	1.307140
H	-1.448091	-0.254287	-1.315133
H	-4.194264	-2.614264	1.035764
H	-2.804975	-1.994937	1.909433
H	-2.590936	-3.248224	0.685808
H	-3.490221	-0.977210	-2.243503
H	-4.749300	-1.769450	-1.301057
H	-3.311208	-2.667495	-1.781502
H	-3.125685	1.508617	-1.483294
H	1.607990	-1.562904	1.541528
H	2.236225	-2.175662	-1.289920
H	2.830256	-3.006145	0.141714
H	-6.381987	2.496273	-1.571798
H	-5.583887	3.733982	-0.626495
H	-4.765650	3.041731	-2.030204
H	-6.635164	1.033218	0.577925
H	-5.202663	0.607079	1.508769
H	-5.826270	2.258344	1.528221
H	1.684645	1.044804	2.424543
H	1.163308	1.725775	0.894735
H	2.754036	2.133209	1.530758
H	5.034102	1.493014	1.175817
H	5.852162	0.609937	-0.091403
H	4.147116	3.838578	-2.210264

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	1.336664
O1	C12	1.431847
O2	C10	1.210052
O3	C18	1.215081
C4	C5	1.497019
C4	C7	1.508456
C4	C6	1.522964
C4	C8	1.508677
C5	H23	1.086196
C5	C6	1.510201
C5	C9	1.483811
C6	H24	1.084661
C6	C10	1.472828
C7	H25	1.091548
C7	H26	1.087547
C7	H27	1.091781
C8	H28	1.089407
C8	H29	1.092023
C8	H30	1.091455
C9	C11	1.335825
C9	H31	1.086330
C11	C14	1.497463
C11	C13	1.498379
C12	C16	1.509207
C12	H32	1.091847
C12	C15	1.522337
C13	H37	1.089809
C13	H36	1.092976
C13	H35	1.093005
C14	H39	1.088572
C14	H40	1.092772
C14	H38	1.092957
C15	H34	1.090199
C15	C18	1.508076
C15	H33	1.092168
C16	C19	1.480737
C16	C17	1.341268
C17	C18	1.464817
C17	C20	1.499339
C19	H42	1.092238
C19	H43	1.088024
C19	H41	1.091267
C20	C21	1.457781
C20	H45	1.092208
C20	H44	1.092665
C21	C22	1.202163
C22	H46	1.066691

Solvation input


CPCM Dielectric	-0.03811748Eh
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	-964.16305012	Eh
Nuclear Repulsion	1742.12276352	Eh
Electronic Energy	-2706.28581364	Eh
One Electron Energy	-4768.99205957	Eh
Two Electron Energy	2062.70624593	Eh
Potential Energy	-1923.93080653	Eh
Kinetic Energy	959.76775641	Eh
Virial Ratio	2.00457954
Dispersion correction	-0.021356330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.26578	31.17987	-2.08591
y	4.98226	-4.36336	0.61890
z	0.51418	-0.14647	0.36771
μ [Debye]			5.60883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16305012	Eh
Final Single Point Energy	-964.18440645
CPCM Dielectric	-0.03811748	Eh
Nuclear Repulsion	1742.12276352	Eh
Dispersion correction	-0.021356330	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License