Prallethrin_RR_CONF96_octanol

Title:	Prallethrin_RR_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405689
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_CONF96_octanol
O	0.055905	-0.621673	-0.137672
O	-0.215582	-2.424069	1.159010
O	3.760305	0.868993	-2.430062
C	-2.524901	0.294965	1.356755
C	-2.760230	0.009232	-0.098541
C	-2.080524	-1.032381	0.765180
C	-1.516365	1.354612	1.727812
C	-3.682330	0.225351	2.323328
C	-4.105224	-0.280610	-0.637749
C	-0.667141	-1.436916	0.627333
C	-4.696961	0.327619	-1.670879
C	1.436560	-0.905743	-0.376051
C	-6.068930	-0.082453	-2.114517
C	-4.087448	1.434933	-2.476091
C	1.821051	-0.434070	-1.771568
C	2.326405	-0.123656	0.560739
C	3.241906	0.586548	-0.114609
C	3.051746	0.413510	-1.558840
C	2.189717	-0.239226	2.031632
C	4.345684	1.429769	0.451351
C	5.400541	0.628047	1.059815
C	6.258822	-0.040004	1.571110
H	-2.098540	0.550404	-0.765104
H	-2.697153	-1.872968	1.066259
H	-1.033981	1.123815	2.680212
H	-2.023848	2.314193	1.847954
H	-0.738956	1.495407	0.979680
H	-3.320893	0.075030	3.342647
H	-4.374460	-0.585213	2.099244
H	-4.249759	1.158488	2.308392
H	-4.658904	-1.069729	-0.136632
H	1.621459	-1.975274	-0.251323
H	1.035963	0.183399	-2.215072
H	2.020842	-1.253317	-2.462619
H	-6.770368	0.753689	-2.047870
H	-6.066336	-0.398588	-3.161448
H	-6.467764	-0.903182	-1.518090
H	-4.765676	2.290601	-2.522132
H	-3.136438	1.793315	-2.087049
H	-3.925151	1.118415	-3.509985
H	1.190617	0.051918	2.362291
H	2.908596	0.381625	2.562633
H	2.336342	-1.274838	2.346273
H	4.775645	2.047649	-0.340462
H	3.948920	2.123298	1.197325
H	7.020962	-0.636318	2.020113

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	1.429590
O1	C10	1.331409
O2	C10	1.208742
O3	C18	1.211837
C4	C7	1.509198
C4	C5	1.501636
C4	C6	1.519631
C4	C8	1.509553
C5	C6	1.514256
C5	C9	1.477756
C5	H23	1.083977
C6	H24	1.085111
C6	C10	1.476585
C7	H27	1.088067
C7	H26	1.092140
C7	H25	1.092258
C8	H28	1.091899
C8	H29	1.089161
C8	H30	1.092219
C9	H31	1.086457
C9	C11	1.336957
C11	C14	1.498672
C11	C13	1.499091
C12	C16	1.510318
C12	H32	1.092539
C12	C15	1.522425
C13	H36	1.093624
C13	H37	1.090133
C13	H35	1.093431
C14	H39	1.088215
C14	H40	1.093371
C14	H38	1.092832
C15	H34	1.090245
C15	C18	1.509389
C15	H33	1.092853
C16	C19	1.481744
C16	C17	1.341129
C17	C20	1.499886
C17	C18	1.466938
C19	H43	1.092241
C19	H42	1.088212
C19	H41	1.091925
C20	H45	1.093106
C20	C21	1.457981
C20	H44	1.092525
C21	C22	1.201816
C22	H46	1.066795

Solvation input


CPCM Dielectric	-0.03305387Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.17155648	Eh
Nuclear Repulsion	1769.71149653	Eh
Electronic Energy	-2733.88305300	Eh
One Electron Energy	-4823.60505941	Eh
Two Electron Energy	2089.72200641	Eh
Potential Energy	-1923.93359473	Eh
Kinetic Energy	959.76203826	Eh
Virial Ratio	2.00459439
Dispersion correction	-0.022316743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.77904	26.01148	-1.76756
y	7.12385	-6.44533	0.67852
z	3.45114	-2.52961	0.92153
μ [Debye]			5.35221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17155648	Eh
Final Single Point Energy	-964.19387322
CPCM Dielectric	-0.03305387	Eh
Nuclear Repulsion	1769.71149653	Eh
Dispersion correction	-0.022316743	Eh

Report data

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