Prallethrin_RS_CONF91_octanol

Title:	Prallethrin_RS_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462650
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF91_octanol
O	-0.518341	-0.281887	0.966819
O	-1.612260	-1.394937	2.554041
O	3.731500	-1.950801	1.553088
C	-3.343099	0.243863	-0.141856
C	-2.668245	-0.785688	-0.989699
C	-2.727821	-0.985323	0.515279
C	-2.738739	1.610266	0.072242
C	-4.853055	0.266085	-0.149169
C	-1.395613	-0.589519	-1.732858
C	-1.584984	-0.913682	1.443986
C	-1.202062	0.273344	-2.733616
C	0.633349	-0.176224	1.805706
C	0.117996	0.348882	-3.441295
C	-2.241700	1.225906	-3.238101
C	1.390160	-1.486792	1.995246
C	1.597684	0.733148	1.091547
C	2.803775	0.166794	0.950960
C	2.788068	-1.192069	1.502081
C	1.181428	2.077878	0.628696
C	4.016624	0.769379	0.309479
C	3.866219	0.879360	-1.136622
C	3.714945	0.973801	-2.325373
H	-3.358618	-1.457922	-1.496513
H	-3.449720	-1.716588	0.860307
H	-3.243138	2.336367	-0.567294
H	-2.880160	1.939921	1.103773
H	-1.678358	1.662856	-0.156836
H	-5.276536	-0.732361	-0.266754
H	-5.244605	0.686466	0.779458
H	-5.222905	0.881731	-0.972376
H	-0.580065	-1.259005	-1.478214
H	0.345808	0.268509	2.763398
H	0.965837	-2.298807	1.399752
H	1.410977	-1.822601	3.032302
H	0.007874	0.132295	-4.507342
H	0.539347	1.355700	-3.375120
H	0.847462	-0.348540	-3.029024
H	-3.211614	1.098796	-2.761113
H	-1.925832	2.262501	-3.094645
H	-2.383306	1.097249	-4.314688
H	2.031134	2.750353	0.515007
H	0.467896	2.532892	1.316417
H	0.690941	2.007180	-0.345883
H	4.211742	1.761614	0.725314
H	4.895923	0.162703	0.537876
H	3.591517	1.044964	-3.382399

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	1.328375
O1	C12	1.428736
O2	C10	1.210195
O3	C18	1.211751
C4	C8	1.510137
C4	C6	1.523579
C4	C5	1.494738
C4	C7	1.509353
C5	C9	1.486728
C5	H23	1.088749
C5	C6	1.519330
C6	H24	1.083942
C6	C10	1.474349
C7	H26	1.092121
C7	H27	1.086117
C7	H25	1.091168
C8	H30	1.092465
C8	H29	1.091961
C8	H28	1.090897
C9	H31	1.085437
C9	C11	1.335482
C11	C14	1.497574
C11	C13	1.499690
C12	C16	1.505630
C12	C15	1.525214
C12	H32	1.094368
C13	H35	1.093386
C13	H37	1.090177
C13	H36	1.093434
C14	H39	1.093106
C14	H38	1.088305
C14	H40	1.093455
C15	C18	1.511364
C15	H34	1.090269
C15	H33	1.092717
C16	C19	1.481823
C16	C17	1.339842
C17	C18	1.466455
C17	C20	1.498536
C19	H41	1.089563
C19	H42	1.090470
C19	H43	1.093334
C20	H44	1.093398
C20	C21	1.458055
C20	H45	1.092423
C21	C22	1.202053
C22	H46	1.066585

Solvation input


CPCM Dielectric	-0.03349572Eh
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	-964.16725651	Eh
Nuclear Repulsion	1859.93513735	Eh
Electronic Energy	-2824.10239387	Eh
One Electron Energy	-5004.31167051	Eh
Two Electron Energy	2180.20927664	Eh
Potential Energy	-1923.94368866	Eh
Kinetic Energy	959.77643215	Eh
Virial Ratio	2.00457484
Dispersion correction	-0.026448908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.22927	15.75528	-1.47399
y	13.57591	-11.25671	2.31920
z	-15.41004	14.27804	-1.13200
μ [Debye]			7.55420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16725651	Eh
Final Single Point Energy	-964.19370542
CPCM Dielectric	-0.03349572	Eh
Nuclear Repulsion	1859.93513735	Eh
Dispersion correction	-0.026448908	Eh

Report data

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