Prallethrin_RR_CONF21_octanol

Title:	Prallethrin_RR_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445823
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_CONF21_octanol
O	0.516984	-0.944091	-0.122525
O	-0.665395	-0.884812	1.780705
O	5.001386	-1.626698	-0.862680
C	-3.042395	-1.495388	-0.186720
C	-3.046807	-0.040382	0.170184
C	-1.767620	-0.680147	-0.334432
C	-3.189007	-2.504810	0.925329
C	-3.682004	-1.945210	-1.478146
C	-3.708820	0.986250	-0.661032
C	-0.618756	-0.843616	0.574460
C	-4.589430	1.898389	-0.237308
C	1.759169	-1.130448	0.561084
C	-5.166293	2.906507	-1.185291
C	-5.071286	2.021321	1.176743
C	2.679309	-2.014165	-0.269978
C	2.494104	0.180981	0.696138
C	3.735853	0.101794	0.196594
C	3.963471	-1.227357	-0.381112
C	1.859883	1.353314	1.342169
C	4.785974	1.172015	0.187397
C	4.485719	2.231290	-0.768136
C	4.221911	3.101571	-1.553974
H	-3.049134	0.147440	1.238855
H	-1.495280	-0.455136	-1.359859
H	-2.653119	-3.427924	0.693961
H	-4.243655	-2.761236	1.045623
H	-2.833358	-2.141242	1.886777
H	-3.497105	-1.261810	-2.306102
H	-4.763710	-2.035818	-1.358315
H	-3.299690	-2.924870	-1.771714
H	-3.438724	0.996504	-1.713191
H	1.580912	-1.557808	1.550409
H	2.275237	-2.180709	-1.271448
H	2.856371	-2.992895	0.176845
H	-4.968285	3.925913	-0.842409
H	-4.760520	2.807059	-2.192085
H	-6.253609	2.810252	-1.248730
H	-4.817246	1.167939	1.802156
H	-4.660741	2.915976	1.652189
H	-6.157603	2.132546	1.202010
H	2.554049	2.182767	1.463673
H	1.463327	1.088037	2.323858
H	1.016711	1.713102	0.747207
H	4.891632	1.608495	1.183961
H	5.755447	0.731347	-0.056767
H	3.987731	3.879459	-2.245286

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	1.336334
O1	C12	1.430061
O2	C10	1.207849
O3	C18	1.211878
C4	C5	1.498146
C4	C7	1.509000
C4	C6	1.520358
C4	C8	1.509709
C5	H23	1.085053
C5	C6	1.516659
C5	C9	1.477550
C6	H24	1.084573
C6	C10	1.474007
C7	H26	1.092020
C7	H27	1.087681
C7	H25	1.092175
C8	H28	1.089373
C8	H29	1.092088
C8	H30	1.091824
C9	C11	1.336792
C9	H31	1.086322
C11	C14	1.498946
C11	C13	1.499248
C12	C16	1.509376
C12	H32	1.092326
C12	C15	1.522589
C13	H35	1.093601
C13	H37	1.093410
C13	H36	1.090035
C14	H38	1.088089
C14	H40	1.092288
C14	H39	1.093162
C15	H34	1.090373
C15	C18	1.510129
C15	H33	1.092682
C16	C19	1.481201
C16	C17	1.340804
C17	C18	1.467037
C17	C20	1.499404
C19	H43	1.092871
C19	H41	1.088403
C19	H42	1.091486
C20	C21	1.457827
C20	H45	1.092558
C20	H44	1.093077
C21	C22	1.201884
C22	H46	1.066706

Solvation input


CPCM Dielectric	-0.03133658Eh
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	-964.17408748	Eh
Nuclear Repulsion	1742.22604777	Eh
Electronic Energy	-2706.40013524	Eh
One Electron Energy	-4769.14994061	Eh
Two Electron Energy	2062.74980537	Eh
Potential Energy	-1923.93653879	Eh
Kinetic Energy	959.76245132	Eh
Virial Ratio	2.00459659
Dispersion correction	-0.020872685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.00832	30.08742	-1.92089
y	5.91963	-5.26543	0.65421
z	0.68075	-0.36330	0.31745
μ [Debye]			5.22064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17408748	Eh
Final Single Point Energy	-964.19496016
CPCM Dielectric	-0.03133658	Eh
Nuclear Repulsion	1742.22604777	Eh
Dispersion correction	-0.020872685	Eh

Report data

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