Prallethrin_RR_CONF10_octanol

Title:	Prallethrin_RR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445829
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_CONF10_octanol
O	0.256956	-1.042788	-0.164406
O	-0.665452	-0.704417	1.849551
O	4.789113	-1.440742	-1.116587
C	-3.239880	-1.789122	0.386824
C	-3.290824	-0.308137	0.521708
C	-2.054205	-0.954893	-0.080908
C	-3.135202	-2.638804	1.629427
C	-4.024823	-2.452810	-0.719077
C	-4.167288	0.548546	-0.317853
C	-0.785207	-0.890449	0.661735
C	-3.890897	1.808645	-0.663494
C	1.582633	-0.918501	0.351129
C	-4.836877	2.618142	-1.495468
C	-2.629164	2.512109	-0.268510
C	2.527825	-1.883715	-0.349549
C	2.143251	0.452229	0.061157
C	3.362363	0.372828	-0.492203
C	3.722437	-1.032914	-0.710702
C	1.397654	1.677224	0.433377
C	4.286519	1.503334	-0.838202
C	4.754339	2.217064	0.343643
C	5.122875	2.799585	1.328043
H	-3.130446	0.052509	1.535096
H	-1.948497	-0.880133	-1.157290
H	-2.573522	-3.554774	1.433866
H	-4.135114	-2.932490	1.955574
H	-2.661764	-2.124701	2.462851
H	-3.587923	-3.421292	-0.969882
H	-4.052071	-1.858567	-1.632677
H	-5.056178	-2.629589	-0.405995
H	-5.108417	0.116565	-0.646655
H	1.580929	-1.087465	1.430545
H	2.082881	-2.271612	-1.269763
H	2.815108	-2.738022	0.263322
H	-5.151291	3.521765	-0.966399
H	-4.356725	2.953651	-2.418753
H	-5.732126	2.058120	-1.766286
H	-2.043560	2.778504	-1.152957
H	-2.854622	3.451671	0.242800
H	-1.993427	1.922069	0.389625
H	0.429561	1.711498	-0.070948
H	1.936741	2.585682	0.176527
H	1.194823	1.693120	1.505855
H	5.147246	1.116715	-1.388675
H	3.788820	2.208181	-1.509553
H	5.449383	3.317201	2.201985

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	1.338589
O1	C12	1.427811
O2	C10	1.208245
O3	C18	1.211967
C4	C7	1.508966
C4	C5	1.487987
C4	C8	1.509846
C4	C6	1.523331
C5	H23	1.087539
C5	C6	1.520087
C5	C9	1.485583
C6	H24	1.084141
C6	C10	1.471743
C7	H27	1.087677
C7	H25	1.092122
C7	H26	1.091992
C8	H28	1.091669
C8	H29	1.090198
C8	H30	1.092229
C9	C11	1.335556
C9	H31	1.086482
C11	C14	1.497613
C11	C13	1.497446
C12	C16	1.509065
C12	H32	1.092562
C12	C15	1.521833
C13	H36	1.093420
C13	H35	1.093300
C13	H37	1.090155
C14	H39	1.093182
C14	H40	1.088784
C14	H38	1.093684
C15	H33	1.093267
C15	C18	1.510428
C15	H34	1.089946
C16	C19	1.481579
C16	C17	1.341173
C17	C18	1.467483
C17	C20	1.500608
C19	H43	1.091605
C19	H42	1.087144
C19	H41	1.092118
C20	C21	1.457746
C20	H45	1.093264
C20	H44	1.092404
C21	C22	1.201746
C22	H46	1.066915

Solvation input


CPCM Dielectric	-0.03047782Eh
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	-964.17227218	Eh
Nuclear Repulsion	1769.83527362	Eh
Electronic Energy	-2734.00754580	Eh
One Electron Energy	-4824.12872963	Eh
Two Electron Energy	2090.12118382	Eh
Potential Energy	-1923.93781556	Eh
Kinetic Energy	959.76554337	Eh
Virial Ratio	2.00459146
Dispersion correction	-0.022425471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.19315	26.05802	-2.13513
y	5.66458	-4.87181	0.79277
z	-1.99331	1.50041	-0.49290
μ [Debye]			5.92311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17227218	Eh
Final Single Point Energy	-964.19469765
CPCM Dielectric	-0.03047782	Eh
Nuclear Repulsion	1769.83527362	Eh
Dispersion correction	-0.022425471	Eh

Report data

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