Allethrin_RS_CONF198_octanol

Title:	Allethrin_RS_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453726
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_CONF198_octanol
O	-0.010966	0.904802	0.752417
O	1.066382	2.480388	-0.401443
O	-2.785299	-0.953017	-2.086644
C	3.693713	1.091720	0.476303
C	2.976738	-0.158815	0.061654
C	2.281598	0.885634	0.941902
C	4.076136	2.143742	-0.537456
C	4.738671	0.927840	1.556889
C	2.497465	-0.386088	-1.324943
C	1.092882	1.540838	0.354180
C	1.587488	-1.302364	-1.672085
C	-1.267840	1.328787	0.207674
C	0.914330	-2.215794	-0.694125
C	1.169272	-1.483200	-3.099252
C	-1.457186	0.895538	-1.241282
C	-2.315588	0.567810	0.980883
C	-2.986834	-0.293966	0.202170
C	-2.459836	-0.230413	-1.168290
C	-2.478283	0.795136	2.436051
C	-4.044291	-1.269543	0.613351
C	-3.434889	-2.485681	1.246266
C	-3.697993	-2.908001	2.476605
H	3.253695	-1.057268	0.605050
H	2.142831	0.592019	1.977800
H	4.146824	3.124619	-0.063808
H	5.061251	1.908476	-0.945805
H	3.389881	2.235051	-1.374422
H	4.887433	1.861950	2.102648
H	4.459573	0.161804	2.282192
H	5.698864	0.639686	1.124160
H	2.926853	0.229220	-2.109799
H	-1.381351	2.407127	0.346235
H	1.128077	-1.976349	0.345900
H	1.217691	-3.252376	-0.866601
H	-0.170163	-2.191152	-0.827270
H	1.673766	-0.786209	-3.768592
H	0.090664	-1.341281	-3.211249
H	1.381890	-2.498026	-3.446718
H	-0.537169	0.577919	-1.733406
H	-1.876122	1.705446	-1.843136
H	-3.349546	0.285408	2.842636
H	-1.599911	0.441328	2.981475
H	-2.569873	1.862278	2.650421
H	-4.617382	-1.566603	-0.269640
H	-4.748590	-0.802114	1.304702
H	-2.722170	-3.032718	0.635336
H	-3.220596	-3.790276	2.884024
H	-4.399150	-2.391527	3.122734

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	1.433960
O1	C10	1.334771
O2	C10	1.205994
O3	C18	1.213036
C4	C8	1.512104
C4	C6	1.501107
C4	C7	1.510200
C4	C5	1.499942
C5	C9	1.484590
C5	H23	1.085911
C5	C6	1.532622
C6	H24	1.085611
C6	C10	1.479106
C7	H25	1.091540
C7	H26	1.092040
C7	H27	1.086184
C8	H28	1.092037
C8	H30	1.091906
C8	H29	1.091225
C9	C11	1.337209
C9	H31	1.085807
C11	C13	1.497966
C11	C14	1.498136
C12	H32	1.093115
C12	C15	1.524149
C12	C16	1.508216
C13	H33	1.088427
C13	H34	1.093745
C13	H35	1.092913
C14	H38	1.093531
C14	H36	1.090104
C14	H37	1.093654
C15	C18	1.509437
C15	H40	1.092560
C15	H39	1.090642
C16	C19	1.481776
C16	C17	1.341500
C17	C18	1.469669
C17	C20	1.496341
C19	H42	1.092797
C19	H43	1.092307
C19	H41	1.088225
C20	H44	1.093778
C20	H45	1.092013
C20	C21	1.500315
C21	H46	1.086487
C21	C22	1.327144
C22	H47	1.082731
C22	H48	1.084366

Solvation input


CPCM Dielectric	-0.02819456Eh
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	-965.42313541	Eh
Nuclear Repulsion	1896.09181563	Eh
Electronic Energy	-2861.51495104	Eh
One Electron Energy	-5078.74140331	Eh
Two Electron Energy	2217.22645228	Eh
Potential Energy	-1926.41318530	Eh
Kinetic Energy	960.99004989	Eh
Virial Ratio	2.00461304
Dispersion correction	-0.026916420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.14757	-9.91199	0.23558
y	-6.32710	6.44318	0.11608
z	4.52025	-2.45233	2.06792
μ [Debye]			5.29845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42313541	Eh
Final Single Point Energy	-965.45005183
CPCM Dielectric	-0.02819456	Eh
Nuclear Repulsion	1896.09181563	Eh
Dispersion correction	-0.026916420	Eh

Report data

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