Prallethrin_RR_CONF2_octanol

Title:	Prallethrin_RR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405718
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_CONF2_octanol
O	0.435683	-0.977198	-0.201468
O	-0.571711	-0.374109	1.707066
O	4.947221	-1.736651	-0.937367
C	-3.091316	-1.546018	0.222191
C	-3.115364	-0.048291	0.185767
C	-1.867754	-0.785484	-0.262573
C	-3.084906	-2.233722	1.565023
C	-3.841183	-2.321307	-0.833890
C	-3.893161	0.723195	-0.804508
C	-0.636740	-0.685496	0.541827
C	-4.741788	1.709872	-0.501848
C	1.738128	-0.905480	0.382117
C	-5.463248	2.468480	-1.572899
C	-5.018617	2.144600	0.912933
C	2.643337	-1.976969	-0.208479
C	2.409347	0.403320	0.040945
C	3.636417	0.204762	-0.463037
C	3.902264	-1.233139	-0.585682
C	1.744155	1.698438	0.316970
C	4.649559	1.240020	-0.854201
C	5.096380	2.046158	0.275084
C	5.451011	2.718953	1.205650
H	-3.024343	0.416491	1.162507
H	-1.699787	-0.834720	-1.332998
H	-2.651049	-1.627400	2.357041
H	-2.535628	-3.176949	1.521711
H	-4.110254	-2.466828	1.859665
H	-4.899099	-2.394094	-0.572551
H	-3.450565	-3.337718	-0.913376
H	-3.775737	-1.867661	-1.822194
H	-3.746252	0.469762	-1.850273
H	1.666958	-1.006351	1.467575
H	2.206423	-2.410929	-1.111633
H	2.855169	-2.795317	0.479627
H	-5.236591	3.537007	-1.515627
H	-5.200234	2.123388	-2.573008
H	-6.546940	2.378862	-1.458474
H	-4.177707	2.698836	1.337689
H	-5.885963	2.803465	0.959934
H	-5.215544	1.302207	1.577222
H	1.509245	1.789975	1.379957
H	0.797607	1.773489	-0.223975
H	2.358136	2.549872	0.030183
H	5.514220	0.748727	-1.306922
H	4.238261	1.898918	-1.624047
H	5.763210	3.306779	2.039548

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	1.337037
O1	C12	1.429013
O2	C10	1.207879
O3	C18	1.212082
C4	C5	1.498363
C4	C7	1.508700
C4	C6	1.520037
C4	C8	1.509530
C5	H23	1.085508
C5	C6	1.516902
C5	C9	1.476754
C6	H24	1.084641
C6	C10	1.473924
C7	H25	1.087727
C7	H26	1.092364
C7	H27	1.092012
C8	H30	1.089414
C8	H28	1.092146
C8	H29	1.091784
C9	C11	1.336152
C9	H31	1.086018
C11	C14	1.505732
C11	C13	1.497712
C12	C16	1.509931
C12	H32	1.092456
C12	C15	1.521938
C13	H35	1.093802
C13	H37	1.093395
C13	H36	1.090176
C14	H38	1.093035
C14	H39	1.090230
C14	H40	1.090727
C15	H33	1.093116
C15	C18	1.510120
C15	H34	1.089980
C16	C19	1.481891
C16	C17	1.341314
C17	C18	1.467404
C17	C20	1.500408
C19	H41	1.092476
C19	H43	1.088191
C19	H42	1.092798
C20	C21	1.457667
C20	H45	1.093607
C20	H44	1.092686
C21	C22	1.201819
C22	H46	1.066955

Solvation input


CPCM Dielectric	-0.03070051Eh
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	-964.17285719	Eh
Nuclear Repulsion	1738.45984545	Eh
Electronic Energy	-2702.63270264	Eh
One Electron Energy	-4761.53684373	Eh
Two Electron Energy	2058.90414109	Eh
Potential Energy	-1923.92656543	Eh
Kinetic Energy	959.75370824	Eh
Virial Ratio	2.00460446
Dispersion correction	-0.020972962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.96664	30.77172	-2.19492
y	5.46874	-4.77671	0.69203
z	-0.39292	-0.00759	-0.40051
μ [Debye]			5.93768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17285719	Eh
Final Single Point Energy	-964.19383016
CPCM Dielectric	-0.03070051	Eh
Nuclear Repulsion	1738.45984545	Eh
Dispersion correction	-0.020972962	Eh

Report data

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