Prallethrin_RR_CONF66_octanol

Title:	Prallethrin_RR_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405703
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_CONF66_octanol
O	0.493018	0.031413	0.235177
O	-0.802558	-1.167586	1.601862
O	4.562945	-2.149587	0.398846
C	-2.698465	-1.189937	-0.904717
C	-3.189379	-0.167671	0.074011
C	-1.736007	-0.148270	-0.356476
C	-2.612273	-2.628601	-0.457699
C	-3.057048	-1.047890	-2.364201
C	-4.061494	0.957424	-0.323151
C	-0.676427	-0.496162	0.605384
C	-5.241348	1.275629	0.218758
C	1.629434	-0.216912	1.064952
C	-6.019657	2.458292	-0.275032
C	-5.899518	0.517695	1.330549
C	2.245585	-1.597816	0.870993
C	2.700086	0.755191	0.649419
C	3.855406	0.132842	0.377817
C	3.690384	-1.318080	0.524981
C	2.422895	2.210003	0.600209
C	5.155693	0.762627	-0.022879
C	5.111504	1.301921	-1.376581
C	5.059665	1.755084	-2.488558
H	-3.348540	-0.558056	1.073669
H	-1.460068	0.627082	-1.062916
H	-3.534964	-3.147724	-0.725076
H	-2.479881	-2.739177	0.616036
H	-1.790178	-3.148141	-0.955012
H	-2.362231	-1.615258	-2.986483
H	-3.035934	-0.014593	-2.708355
H	-4.060101	-1.438188	-2.549479
H	-3.695568	1.580573	-1.134438
H	1.363399	-0.037884	2.111048
H	1.777838	-2.137167	0.043408
H	2.172535	-2.231267	1.755125
H	-6.999793	2.155409	-0.653429
H	-6.208806	3.168672	0.534458
H	-5.502090	2.990808	-1.073238
H	-5.329358	-0.342420	1.676096
H	-6.077816	1.167620	2.191108
H	-6.880361	0.153410	1.013059
H	1.811022	2.520821	1.448605
H	1.863379	2.462193	-0.303997
H	3.336420	2.802623	0.595984
H	5.418310	1.564490	0.672560
H	5.958163	0.024104	0.045312
H	5.017744	2.151816	-3.477952

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	1.335287
O1	C12	1.428857
O2	C10	1.208175
O3	C18	1.211890
C4	C6	1.520514
C4	C8	1.509587
C4	C5	1.497976
C4	C7	1.508976
C5	C6	1.515911
C5	H23	1.084919
C5	C9	1.477891
C6	H24	1.084606
C6	C10	1.472723
C7	H25	1.091942
C7	H26	1.087502
C7	H27	1.092283
C8	H30	1.092143
C8	H28	1.091747
C8	H29	1.089307
C9	H31	1.086464
C9	C11	1.336778
C11	C13	1.499428
C11	C14	1.497909
C12	C15	1.524519
C12	H32	1.094140
C12	C16	1.504642
C13	H36	1.093477
C13	H37	1.090221
C13	H35	1.093430
C14	H39	1.093048
C14	H40	1.093415
C14	H38	1.088248
C15	H34	1.090085
C15	C18	1.511761
C15	H33	1.092970
C16	C17	1.340093
C16	C19	1.481801
C17	C20	1.499311
C17	C18	1.467673
C19	H43	1.088919
C19	H41	1.091225
C19	H42	1.092816
C20	C21	1.457841
C20	H44	1.093429
C20	H45	1.092714
C21	C22	1.201889
C22	H46	1.066796

Solvation input


CPCM Dielectric	-0.03248681Eh
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	-964.17519774	Eh
Nuclear Repulsion	1734.15219223	Eh
Electronic Energy	-2698.32738997	Eh
One Electron Energy	-4753.05518647	Eh
Two Electron Energy	2054.72779650	Eh
Potential Energy	-1923.94214526	Eh
Kinetic Energy	959.76694752	Eh
Virial Ratio	2.00459304
Dispersion correction	-0.020720590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41666	29.80269	-1.61397
y	6.04893	-4.11490	1.93403
z	-3.94576	3.71795	-0.22781
μ [Debye]			6.42891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17519774	Eh
Final Single Point Energy	-964.19591833
CPCM Dielectric	-0.03248681	Eh
Nuclear Repulsion	1734.15219223	Eh
Dispersion correction	-0.020720590	Eh

Report data

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