Prallethrin_RR_CONF51_water

Title:	Prallethrin_RR_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409814
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_CONF51_water
O	0.379801	-1.127758	-0.181358
O	-0.609406	-0.712466	1.786932
O	4.917718	-1.462593	-1.065458
C	-3.185530	-1.735999	0.318719
C	-3.147426	-0.243634	0.285409
C	-1.930923	-1.040921	-0.181659
C	-3.207742	-2.425227	1.661150
C	-3.957168	-2.495218	-0.734708
C	-3.902415	0.573841	-0.682184
C	-0.690488	-0.945417	0.601841
C	-4.193729	1.873853	-0.558153
C	1.689153	-0.962023	0.366836
C	-4.990165	2.582916	-1.612246
C	-3.777459	2.742344	0.589920
C	2.667663	-1.930902	-0.280625
C	2.227490	0.410437	0.043971
C	3.448557	0.337504	-0.506679
C	3.838356	-1.064687	-0.674324
C	1.464702	1.633610	0.384039
C	4.345629	1.476559	-0.891305
C	4.891732	2.164205	0.272502
C	5.327138	2.728680	1.240221
H	-3.005773	0.206676	1.261802
H	-1.781599	-1.094680	-1.253791
H	-4.242214	-2.628920	1.943761
H	-2.765556	-1.832518	2.458107
H	-2.686315	-3.383276	1.618669
H	-5.019472	-2.523872	-0.485185
H	-3.602855	-3.525946	-0.789161
H	-3.858768	-2.065900	-1.730710
H	-4.247085	0.067208	-1.578422
H	1.663559	-1.098109	1.449928
H	2.244334	-2.379993	-1.182513
H	2.975076	-2.742507	0.378216
H	-4.416372	3.403750	-2.050268
H	-5.295928	1.916171	-2.418159
H	-5.890887	3.031655	-1.185339
H	-3.254080	3.628305	0.222075
H	-4.651797	3.108113	1.134602
H	-3.122166	2.248846	1.304686
H	1.285414	1.681873	1.460194
H	0.485617	1.632203	-0.099900
H	1.984142	2.541007	0.083450
H	5.167267	1.106535	-1.508515
H	3.800171	2.194463	-1.508684
H	5.712650	3.226971	2.101147

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	1.338719
O1	C12	1.429121
O2	C10	1.210488
O3	C18	1.215046
C4	C5	1.493223
C4	C7	1.509188
C4	C6	1.519062
C4	C8	1.510479
C5	C6	1.527645
C5	H23	1.084522
C5	C9	1.474622
C6	H24	1.083815
C6	C10	1.470263
C7	H25	1.091555
C7	H26	1.087186
C7	H27	1.091581
C8	H30	1.089044
C8	H28	1.091592
C8	H29	1.091285
C9	H31	1.085687
C9	C11	1.338013
C11	C14	1.498542
C11	C13	1.499397
C12	C16	1.509203
C12	H32	1.091908
C12	C15	1.521648
C13	H35	1.093101
C13	H37	1.093122
C13	H36	1.089741
C14	H38	1.092777
C14	H39	1.093130
C14	H40	1.088044
C15	H33	1.092837
C15	C18	1.508592
C15	H34	1.089622
C16	C19	1.481096
C16	C17	1.341469
C17	C18	1.464987
C17	C20	1.500041
C19	H41	1.092055
C19	H43	1.087907
C19	H42	1.092157
C20	C21	1.457921
C20	H45	1.092734
C20	H44	1.092225
C21	C22	1.201953
C22	H46	1.066821

Solvation input


CPCM Dielectric	-0.03830114Eh
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	-964.16348613	Eh
Nuclear Repulsion	1749.34210286	Eh
Electronic Energy	-2713.50558899	Eh
One Electron Energy	-4783.25421207	Eh
Two Electron Energy	2069.74862308	Eh
Potential Energy	-1923.92429387	Eh
Kinetic Energy	959.76080774	Eh
Virial Ratio	2.00458727
Dispersion correction	-0.021056071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83294	28.45255	-2.38039
y	6.39435	-5.59942	0.79493
z	-0.64129	0.19316	-0.44813
μ [Debye]			6.47983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16348613	Eh
Final Single Point Energy	-964.1845422
CPCM Dielectric	-0.03830114	Eh
Nuclear Repulsion	1749.34210286	Eh
Dispersion correction	-0.021056071	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License