Prallethrin_RR_CONF33_octanol

Title:	Prallethrin_RR_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445820
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_CONF33_octanol
O	0.534235	-0.872939	-0.096914
O	-0.649536	-0.819980	1.806509
O	4.987254	-1.689590	-0.869127
C	-3.002483	-1.421967	-0.210783
C	-3.040219	0.018855	0.201126
C	-1.744163	-0.573529	-0.309080
C	-3.137970	-2.478329	0.857766
C	-3.621527	-1.828567	-1.525766
C	-3.715713	1.054892	-0.611057
C	-0.600482	-0.764307	0.601163
C	-4.735268	1.827222	-0.222821
C	1.773017	-1.097085	0.581044
C	-5.321318	2.847583	-1.152139
C	-5.387666	1.758065	1.123785
C	2.662180	-2.010023	-0.252134
C	2.546914	0.192204	0.708466
C	3.782476	0.076200	0.200669
C	3.967201	-1.260620	-0.375181
C	1.947074	1.382741	1.353964
C	4.861188	1.117534	0.178085
C	4.589659	2.166731	-0.797237
C	4.349632	3.033177	-1.594757
H	-3.068355	0.167331	1.275928
H	-1.463999	-0.304049	-1.321797
H	-2.588698	-3.383597	0.589701
H	-4.189122	-2.754300	0.964559
H	-2.789602	-2.151110	1.834939
H	-3.450508	-1.100873	-2.318294
H	-4.701280	-1.951756	-1.417377
H	-3.212578	-2.783116	-1.862865
H	-3.338013	1.189488	-1.620923
H	1.586484	-1.516040	1.572453
H	2.245828	-2.170870	-1.249496
H	2.815952	-2.990966	0.198541
H	-6.378495	2.644275	-1.343726
H	-5.275129	3.849273	-0.716074
H	-4.805440	2.876259	-2.112062
H	-5.322456	2.721348	1.637015
H	-6.453705	1.538282	1.019100
H	-4.960920	1.001122	1.779669
H	1.113527	1.763988	0.758698
H	2.663466	2.193383	1.473728
H	1.543539	1.129628	2.336159
H	4.976725	1.566427	1.168125
H	5.819133	0.647771	-0.057706
H	4.137883	3.806955	-2.297689

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	1.336673
O1	C12	1.429842
O2	C10	1.207628
O3	C18	1.211819
C4	C5	1.499020
C4	C7	1.508660
C4	C6	1.520815
C4	C8	1.509211
C5	H23	1.085374
C5	C6	1.513602
C5	C9	1.479630
C6	H24	1.084761
C6	C10	1.474091
C7	H26	1.092010
C7	H27	1.087796
C7	H25	1.092277
C8	H28	1.089443
C8	H29	1.092149
C8	H30	1.091805
C9	C11	1.336680
C9	H31	1.086555
C11	C14	1.497916
C11	C13	1.499408
C12	C16	1.509112
C12	H32	1.092341
C12	C15	1.522581
C13	H36	1.093466
C13	H35	1.093464
C13	H37	1.090140
C14	H38	1.093422
C14	H39	1.093482
C14	H40	1.088696
C15	H34	1.090414
C15	C18	1.509909
C15	H33	1.092681
C16	C19	1.481166
C16	C17	1.340868
C17	C18	1.467247
C17	C20	1.499502
C19	H41	1.092928
C19	H42	1.088440
C19	H43	1.091611
C20	C21	1.458011
C20	H45	1.092673
C20	H44	1.093176
C21	C22	1.201824
C22	H46	1.066622

Solvation input


CPCM Dielectric	-0.03146675Eh
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	-964.17407043	Eh
Nuclear Repulsion	1739.94781036	Eh
Electronic Energy	-2704.12188078	Eh
One Electron Energy	-4764.59165975	Eh
Two Electron Energy	2060.46977897	Eh
Potential Energy	-1923.93324603	Eh
Kinetic Energy	959.75917560	Eh
Virial Ratio	2.00460000
Dispersion correction	-0.020940827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.59847	30.66288	-1.93559
y	5.53449	-4.87283	0.66166
z	0.37615	-0.06716	0.30899
μ [Debye]			5.25838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17407043	Eh
Final Single Point Energy	-964.19501126
CPCM Dielectric	-0.03146675	Eh
Nuclear Repulsion	1739.94781036	Eh
Dispersion correction	-0.020940827	Eh

Report data

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