Allethrin_RS_CONF230_octanol

Title:	Allethrin_RS_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453739
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF230_octanol
O	0.084901	0.929475	0.645546
O	1.033803	2.120720	-0.982314
O	-2.476975	-1.985145	-1.492663
C	3.759619	1.433357	0.310250
C	3.212888	0.037357	0.354177
C	2.362874	1.222846	0.819682
C	4.051891	2.107180	-1.009451
C	4.771918	1.789562	1.375419
C	2.842097	-0.714275	-0.872010
C	1.132246	1.502502	0.048354
C	2.019410	-1.767824	-0.898444
C	-1.184587	1.007057	-0.016560
C	1.331679	-2.316911	0.313318
C	1.726800	-2.497029	-2.173846
C	-1.270117	0.104429	-1.242463
C	-2.190186	0.440925	0.954969
C	-2.744494	-0.692598	0.500653
C	-2.207025	-1.005172	-0.831129
C	-2.471254	1.145699	2.227993
C	-3.775827	-1.545261	1.153916
C	-5.191157	-1.152708	0.842506
C	-5.584065	-0.080057	0.166904
H	3.569018	-0.576525	1.176573
H	2.218993	1.284288	1.893946
H	5.076024	1.877380	-1.311490
H	3.398225	1.805820	-1.822880
H	3.977096	3.191745	-0.913220
H	4.787030	2.866393	1.556516
H	4.556230	1.297463	2.325232
H	5.776595	1.490827	1.069550
H	3.294319	-0.396136	-1.806624
H	-1.411681	2.051390	-0.246777
H	1.678772	-3.332692	0.522132
H	0.254800	-2.394124	0.144538
H	1.488334	-1.721047	1.210375
H	0.652228	-2.513990	-2.377287
H	2.043224	-3.541848	-2.110044
H	2.226788	-2.047060	-3.031570
H	-0.307346	-0.295546	-1.564641
H	-1.696394	0.634131	-2.097161
H	-1.556855	1.299630	2.804626
H	-2.879450	2.138358	2.021604
H	-3.184199	0.611424	2.853051
H	-3.644412	-1.542896	2.240118
H	-3.630394	-2.586609	0.851067
H	-5.943933	-1.831745	1.231411
H	-6.636209	0.116708	0.004858
H	-4.888585	0.639808	-0.248159

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	1.433877
O1	C10	1.334889
O2	C10	1.205886
O3	C18	1.212785
C4	C6	1.501577
C4	C8	1.512024
C4	C7	1.510322
C4	C5	1.499887
C5	C6	1.531210
C5	C9	1.485251
C5	H23	1.086285
C6	H24	1.085597
C6	C10	1.479054
C7	H27	1.091392
C7	H25	1.092192
C7	H26	1.086169
C8	H28	1.092057
C8	H30	1.091867
C8	H29	1.091250
C9	H31	1.085919
C9	C11	1.336966
C11	C14	1.498002
C11	C13	1.497611
C12	C15	1.524759
C12	H32	1.093253
C12	C16	1.508510
C13	H33	1.093567
C13	H35	1.088258
C13	H34	1.092757
C14	H37	1.093545
C14	H38	1.090023
C14	H36	1.093792
C15	H40	1.092156
C15	H39	1.091195
C15	C18	1.509373
C16	C19	1.481990
C16	C17	1.341095
C17	C20	1.489105
C17	C18	1.469768
C19	H41	1.091937
C19	H42	1.092974
C19	H43	1.088319
C20	H44	1.094125
C20	H45	1.094200
C20	C21	1.501410
C21	H46	1.085822
C21	C22	1.327176
C22	H48	1.083594
C22	H47	1.082581

Solvation input


CPCM Dielectric	-0.02965459Eh
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	-965.42375300	Eh
Nuclear Repulsion	1887.76038941	Eh
Electronic Energy	-2853.18414241	Eh
One Electron Energy	-5062.08130867	Eh
Two Electron Energy	2208.89716626	Eh
Potential Energy	-1926.41528376	Eh
Kinetic Energy	960.99153076	Eh
Virial Ratio	2.00461213
Dispersion correction	-0.026789795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05811	-8.77038	0.28773
y	-1.67266	2.30797	0.63531
z	4.12222	-1.95322	2.16900
μ [Debye]			5.79116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.423753	Eh
Final Single Point Energy	-965.4505428
CPCM Dielectric	-0.02965459	Eh
Nuclear Repulsion	1887.76038941	Eh
Dispersion correction	-0.026789795	Eh

Report data

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