Prallethrin_RS_CONF41_octanol

Title:	Prallethrin_RS_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405593
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_RS_CONF41_octanol
O	-0.124711	-0.719200	1.144461
O	-1.366292	1.143255	1.170443
O	4.079364	-1.538751	2.798835
C	-3.666923	-0.592378	0.047960
C	-2.837491	-0.328604	-1.168710
C	-2.179598	-0.857058	0.117912
C	-4.318321	0.528572	0.820299
C	-4.519618	-1.840493	0.016724
C	-2.565430	1.019601	-1.699375
C	-1.226326	-0.014768	0.857976
C	-2.228240	1.285111	-2.966789
C	0.959688	-0.086977	1.827405
C	-2.035613	2.696831	-3.431581
C	-2.047761	0.236664	-4.028244
C	1.693824	-1.109431	2.684280
C	1.991902	0.413588	0.844421
C	3.211713	-0.067003	1.127116
C	3.141062	-0.980443	2.273128
C	1.625209	1.341976	-0.251503
C	4.499648	0.233279	0.419225
C	4.554454	-0.363841	-0.909872
C	4.585898	-0.853919	-2.006659
H	-2.899788	-1.102841	-1.925217
H	-1.888416	-1.899864	0.070834
H	-3.782859	1.471903	0.787989
H	-5.318964	0.705891	0.421138
H	-4.432219	0.251548	1.870051
H	-4.042382	-2.649351	-0.538294
H	-4.718967	-2.203634	1.027108
H	-5.481021	-1.635508	-0.458509
H	-2.675548	1.859757	-1.024068
H	0.589112	0.746058	2.429422
H	1.352909	-2.125674	2.472728
H	1.573568	-0.941270	3.754791
H	-2.218307	3.422615	-2.639193
H	-1.019946	2.852269	-3.805184
H	-2.706744	2.929843	-4.262977
H	-1.668501	-0.707967	-3.642718
H	-2.991053	0.025303	-4.537775
H	-1.351227	0.576560	-4.794928
H	0.964867	0.851830	-0.971722
H	2.496100	1.700783	-0.796883
H	1.082204	2.204812	0.137383
H	4.639151	1.313944	0.330111
H	5.339276	-0.133471	1.014474
H	4.613635	-1.291382	-2.979175

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	C12	1.429000
O1	C10	1.338601
O2	C10	1.207577
O3	C18	1.211811
C4	C6	1.512311
C4	C8	1.511905
C4	C5	1.495935
C4	C7	1.509091
C5	H23	1.084263
C5	C6	1.538663
C5	C9	1.474205
C6	H24	1.083719
C6	C10	1.471691
C7	H25	1.085190
C7	H26	1.091814
C7	H27	1.091648
C8	H30	1.091861
C8	H29	1.092011
C8	H28	1.090894
C9	H31	1.083526
C9	C11	1.338107
C11	C14	1.502831
C11	C13	1.498696
C12	C15	1.522696
C12	C16	1.510725
C12	H32	1.092565
C13	H35	1.089963
C13	H37	1.093586
C13	H36	1.093307
C14	H40	1.090180
C14	H38	1.088483
C14	H39	1.092747
C15	C18	1.510027
C15	H34	1.090291
C15	H33	1.092578
C16	C17	1.341202
C16	C19	1.482369
C17	C20	1.500019
C17	C18	1.467211
C19	H43	1.091134
C19	H42	1.088408
C19	H41	1.093165
C20	H44	1.093270
C20	C21	1.458100
C20	H45	1.092613
C21	C22	1.201710
C22	H46	1.066738

Solvation input


CPCM Dielectric	-0.03064337Eh
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	-964.17028816	Eh
Nuclear Repulsion	1782.90631608	Eh
Electronic Energy	-2747.07660423	Eh
One Electron Energy	-4850.71328828	Eh
Two Electron Energy	2103.63668405	Eh
Potential Energy	-1923.93408697	Eh
Kinetic Energy	959.76379881	Eh
Virial Ratio	2.00459122
Dispersion correction	-0.021953192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.01278	21.42015	-1.59263
y	6.09334	-5.72847	0.36486
z	-16.75084	15.45516	-1.29568
μ [Debye]			5.30036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17028816	Eh
Final Single Point Energy	-964.19224135
CPCM Dielectric	-0.03064337	Eh
Nuclear Repulsion	1782.90631608	Eh
Dispersion correction	-0.021953192	Eh

Report data

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