Allethrin_RS_CONF42_octanol

Title:	Allethrin_RS_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453755
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_CONF42_octanol
O	-0.283164	0.562944	0.565944
O	0.716204	-1.341146	-0.053008
O	-4.729249	1.252159	1.636747
C	3.051467	0.563225	-0.875974
C	3.388934	0.167252	0.527437
C	1.987507	0.684372	0.202103
C	2.952377	-0.476860	-1.963250
C	3.600421	1.878932	-1.374509
C	3.656158	-1.226642	0.932670
C	0.783665	-0.164873	0.214821
C	4.693013	-1.641949	1.669505
C	-1.578356	-0.043545	0.580850
C	5.773852	-0.762904	2.220624
C	4.845754	-3.094259	2.011955
C	-2.416571	0.517954	1.719565
C	-2.337569	0.311214	-0.674658
C	-3.540476	0.838005	-0.394966
C	-3.714919	0.920694	1.060180
C	-1.766898	0.020750	-2.011727
C	-4.615197	1.239586	-1.356928
C	-5.411939	0.051949	-1.809914
C	-5.524749	-0.339489	-3.073015
H	3.961815	0.911591	1.069307
H	1.797192	1.697317	0.536945
H	2.249418	-0.160740	-2.736908
H	3.928631	-0.592646	-2.438339
H	2.644888	-1.459032	-1.616891
H	3.665426	2.623108	-0.579454
H	4.603081	1.745026	-1.786039
H	2.970060	2.291494	-2.165223
H	2.957138	-1.982467	0.597508
H	-1.481574	-1.128615	0.660101
H	6.757288	-1.148167	1.939224
H	5.748795	-0.759869	3.314025
H	5.721077	0.271326	1.885714
H	4.883028	-3.241235	3.094849
H	5.781834	-3.496513	1.615084
H	4.028161	-3.699233	1.620143
H	-1.951947	1.404501	2.158531
H	-2.585021	-0.196099	2.525882
H	-2.437264	0.309094	-2.818579
H	-0.820267	0.546100	-2.160197
H	-1.553628	-1.045930	-2.111961
H	-4.182972	1.750379	-2.219704
H	-5.278552	1.957198	-0.865764
H	-5.913089	-0.511704	-1.028187
H	-6.110612	-1.208721	-3.344282
H	-5.042569	0.194646	-3.884113

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	1.338331
O1	C12	1.430235
O2	C10	1.208264
O3	C18	1.212915
C4	C6	1.519519
C4	C5	1.496743
C4	C8	1.510289
C4	C7	1.507901
C5	C6	1.528808
C5	H23	1.084369
C5	C9	1.475996
C6	H24	1.083696
C6	C10	1.473301
C7	H26	1.091874
C7	H25	1.092076
C7	H27	1.085899
C8	H30	1.092150
C8	H29	1.092069
C8	H28	1.090934
C9	C11	1.338086
C9	H31	1.082698
C11	C14	1.499935
C11	C13	1.498221
C12	H32	1.092257
C12	C15	1.521367
C12	C16	1.509490
C13	H34	1.093692
C13	H33	1.093051
C13	H35	1.088385
C14	H36	1.093458
C14	H37	1.093417
C14	H38	1.089940
C15	H39	1.092947
C15	C18	1.510859
C15	H40	1.090135
C16	C17	1.342655
C16	C19	1.482494
C17	C18	1.467896
C17	C20	1.497219
C19	H41	1.087908
C19	H43	1.092400
C19	H42	1.092770
C20	H44	1.091838
C20	H45	1.093732
C20	C21	1.500159
C21	H46	1.086256
C21	C22	1.327168
C22	H48	1.084287
C22	H47	1.082768

Solvation input


CPCM Dielectric	-0.02782985Eh
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	-965.42652311	Eh
Nuclear Repulsion	1782.14909788	Eh
Electronic Energy	-2747.57562099	Eh
One Electron Energy	-4850.52007893	Eh
Two Electron Energy	2102.94445794	Eh
Potential Energy	-1926.40979622	Eh
Kinetic Energy	960.98327311	Eh
Virial Ratio	2.00462365
Dispersion correction	-0.022350960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.62979	-20.62015	2.00964
y	-4.28848	4.68527	0.39679
z	-7.90897	6.95350	-0.95547
μ [Debye]			5.74525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42652311	Eh
Final Single Point Energy	-965.44887407
CPCM Dielectric	-0.02782985	Eh
Nuclear Repulsion	1782.14909788	Eh
Dispersion correction	-0.022350960	Eh

Report data

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