Prallethrin_RR_CONF96_water

Title:	Prallethrin_RR_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416614
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_water
O	0.052847	-0.637430	-0.165178
O	-0.218638	-2.430794	1.144851
O	3.815066	0.823468	-2.407387
C	-2.514305	0.288865	1.353040
C	-2.762115	0.014786	-0.101791
C	-2.081253	-1.037289	0.748635
C	-1.496678	1.339715	1.723406
C	-3.661751	0.216346	2.330797
C	-4.111467	-0.269963	-0.632212
C	-0.670545	-1.443435	0.607622
C	-4.702606	0.332276	-1.669193
C	1.440211	-0.910235	-0.380224
C	-6.079741	-0.070816	-2.102691
C	-4.088977	1.427030	-2.487764
C	1.845430	-0.447140	-1.772342
C	2.306489	-0.113347	0.565285
C	3.235982	0.588176	-0.101054
C	3.079428	0.388534	-1.543391
C	2.138555	-0.206250	2.034131
C	4.327021	1.437035	0.479848
C	5.403699	0.633570	1.046091
C	6.281335	-0.031069	1.528954
H	-2.103850	0.559049	-0.769179
H	-2.701271	-1.875755	1.048025
H	-1.005289	1.095118	2.667306
H	-1.999588	2.299181	1.859156
H	-0.726978	1.483867	0.968082
H	-3.289023	0.052079	3.343504
H	-4.361815	-0.586226	2.103657
H	-4.219858	1.154888	2.332779
H	-4.668721	-1.049750	-0.120740
H	1.634935	-1.976371	-0.245123
H	1.072489	0.179125	-2.224561
H	2.044736	-1.269273	-2.459456
H	-6.772755	0.772456	-2.043305
H	-6.082449	-0.397640	-3.146009
H	-6.481737	-0.881262	-1.494987
H	-4.758556	2.289632	-2.529416
H	-3.127865	1.774735	-2.112895
H	-3.946243	1.100605	-3.521246
H	1.133549	0.097524	2.337468
H	2.851533	0.418658	2.569200
H	2.271275	-1.239153	2.365242
H	4.735036	2.093841	-0.291151
H	3.924627	2.091072	1.256898
H	7.054233	-0.633767	1.949359

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	1.430191
O1	C10	1.330474
O2	C10	1.211492
O3	C18	1.215245
C4	C7	1.508980
C4	C5	1.501020
C4	C6	1.520370
C4	C8	1.509271
C5	C6	1.514483
C5	C9	1.477559
C5	H23	1.083947
C6	H24	1.084934
C6	C10	1.474767
C7	H27	1.087995
C7	H26	1.091752
C7	H25	1.091897
C8	H28	1.091552
C8	H29	1.088946
C8	H30	1.091947
C9	H31	1.086372
C9	C11	1.336962
C11	C14	1.498361
C11	C13	1.498968
C12	C16	1.509787
C12	H32	1.092161
C12	C15	1.522055
C13	H36	1.093313
C13	H37	1.089829
C13	H35	1.093116
C14	H39	1.088651
C14	H40	1.093166
C14	H38	1.092773
C15	H34	1.089840
C15	C18	1.507820
C15	H33	1.092771
C16	C19	1.481331
C16	C17	1.341678
C17	C20	1.499458
C17	C18	1.464480
C19	H43	1.092766
C19	H42	1.088644
C19	H41	1.092854
C20	H45	1.092471
C20	C21	1.457883
C20	H44	1.091929
C21	C22	1.202143
C22	H46	1.066469

Solvation input


CPCM Dielectric	-0.04084527Eh
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	-964.16176202	Eh
Nuclear Repulsion	1770.40497708	Eh
Electronic Energy	-2734.56673910	Eh
One Electron Energy	-4824.93260486	Eh
Two Electron Energy	2090.36586576	Eh
Potential Energy	-1923.92349670	Eh
Kinetic Energy	959.76173467	Eh
Virial Ratio	2.00458450
Dispersion correction	-0.022352968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88967	25.96654	-1.92313
y	7.25046	-6.48057	0.76989
z	3.54074	-2.53121	1.00953
μ [Debye]			5.85733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16176202	Eh
Final Single Point Energy	-964.18411499
CPCM Dielectric	-0.04084527	Eh
Nuclear Repulsion	1770.40497708	Eh
Dispersion correction	-0.022352968	Eh

Report data

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