Prallethrin_RR_CONF73_octanol

Title:	Prallethrin_RR_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445807
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_CONF73_octanol
O	0.372546	-1.726676	-0.411556
O	0.322452	0.505183	-0.280675
O	4.301660	0.143885	-2.287426
C	-2.398840	-0.161475	1.182455
C	-2.654633	0.389687	-0.187379
C	-1.693632	-0.762427	-0.026892
C	-1.639862	0.681121	2.176529
C	-3.455838	-1.028046	1.821826
C	-3.936245	0.164600	-0.899514
C	-0.251077	-0.557066	-0.250928
C	-4.917092	1.063259	-1.021209
C	1.785522	-1.755013	-0.608797
C	-6.170373	0.743809	-1.778321
C	-4.863518	2.438577	-0.429990
C	2.294690	-1.173411	-1.924291
C	2.574477	-1.051128	0.464128
C	3.576377	-0.330772	-0.060157
C	3.512507	-0.370091	-1.523141
C	2.258362	-1.228660	1.901787
C	4.609927	0.451753	0.693448
C	4.015198	1.561398	1.429106
C	3.492887	2.461746	2.030246
H	-2.175182	1.346097	-0.375981
H	-2.057953	-1.741505	-0.319703
H	-0.943117	1.374199	1.710047
H	-1.079905	0.055816	2.875748
H	-2.343457	1.274750	2.763894
H	-4.226452	-0.407188	2.284428
H	-3.021513	-1.653255	2.604460
H	-3.950020	-1.687735	1.108937
H	-4.077171	-0.812702	-1.352814
H	2.015247	-2.821915	-0.554602
H	1.570622	-0.512619	-2.404368
H	2.559953	-1.941039	-2.651860
H	-6.154027	-0.263687	-2.194267
H	-7.050613	0.829238	-1.135588
H	-6.321841	1.445401	-2.603050
H	-5.728324	2.611760	0.215830
H	-3.968440	2.620246	0.162940
H	-4.907990	3.201709	-1.211842
H	1.601920	-0.425563	2.247464
H	3.156389	-1.193271	2.518770
H	1.746154	-2.171950	2.090507
H	5.141095	-0.197821	1.395455
H	5.363797	0.834984	0.001694
H	3.041558	3.272172	2.557062

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	1.335176
O1	C12	1.426958
O2	C10	1.207557
O3	C18	1.212875
C4	C5	1.498551
C4	C8	1.508968
C4	C6	1.523477
C4	C7	1.508045
C5	H23	1.086354
C5	C9	1.483351
C5	C6	1.508856
C6	H24	1.084925
C6	C10	1.474222
C7	H25	1.087849
C7	H27	1.091989
C7	H26	1.092458
C8	H30	1.089778
C8	H29	1.091806
C8	H28	1.092388
C9	H31	1.086490
C9	C11	1.335836
C11	C14	1.497969
C11	C13	1.498659
C12	H32	1.092699
C12	C15	1.525791
C12	C16	1.506344
C13	H37	1.093321
C13	H36	1.093264
C13	H35	1.090104
C14	H39	1.088914
C14	H38	1.093145
C14	H40	1.093454
C15	H34	1.090401
C15	H33	1.091510
C15	C18	1.513051
C16	C19	1.482670
C16	C17	1.340743
C17	C20	1.499497
C17	C18	1.464905
C19	H41	1.093331
C19	H42	1.090125
C19	H43	1.089848
C20	C21	1.458152
C20	H44	1.094029
C20	H45	1.092570
C21	C22	1.202000
C22	H46	1.066782

Solvation input


CPCM Dielectric	-0.03428027Eh
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	-964.17007363	Eh
Nuclear Repulsion	1789.90659432	Eh
Electronic Energy	-2754.07666796	Eh
One Electron Energy	-4865.15509134	Eh
Two Electron Energy	2111.07842338	Eh
Potential Energy	-1923.93950019	Eh
Kinetic Energy	959.76942656	Eh
Virial Ratio	2.00458511
Dispersion correction	-0.023072038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.88157	27.98959	-1.89197
y	2.51022	-4.27915	-1.76893
z	9.23461	-7.63757	1.59704
μ [Debye]			7.73443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17007363	Eh
Final Single Point Energy	-964.19314567
CPCM Dielectric	-0.03428027	Eh
Nuclear Repulsion	1789.90659432	Eh
Dispersion correction	-0.023072038	Eh

Report data

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